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Molecules, Volume 30, Issue 16 (August-2 2025) – 136 articles

Cover Story (view full-size image): Molecules (ISSN 1420-3049, CODEN: MOLEFW) provides an advanced forum for science of chemistry and all interfacing disciplines. Our aim is to provide rigorous peer review and enable rapid publication of cutting-edge research to educate and inspire the scientific community worldwide. Scientists are encouraged to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the maximum length of the papers. Full experimental details must be provided so that the results can be reproduced. In addition, the availability of compound samples is published and considered important information, and authors are encouraged to register or deposit their chemical samples.
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27 pages, 1195 KB  
Review
Herbal and Spice Additives in Functional Confectionery Products: A Review
by Savelii Ishchenko and Urszula Złotek
Molecules 2025, 30(16), 3449; https://doi.org/10.3390/molecules30163449 - 21 Aug 2025
Viewed by 780
Abstract
Herbs and spices are a rich source of bioactive compounds that exhibit multidirectional health-promoting effects. Their bioactivity is mainly related to the presence of phenolic acids, flavonoids, carotenoids, essential oils, alkaloids, tannins, saponins and other plant bioactive compounds. The potential of herbs and [...] Read more.
Herbs and spices are a rich source of bioactive compounds that exhibit multidirectional health-promoting effects. Their bioactivity is mainly related to the presence of phenolic acids, flavonoids, carotenoids, essential oils, alkaloids, tannins, saponins and other plant bioactive compounds. The potential of herbs and spices in preventing oxidative stress, inflammation, bacterial infections and metabolic disorders is increasingly highlighted in the scientific literature, making them a valuable addition to functional foods. Confectionery products belong to a group of food products characterised by high consumer acceptance due to their attractive sensory qualities. Unfortunately, despite high popularity, traditional confectionery mainly provides empty calories in the form of simple sugars and saturated fats while lacking valuable nutrients such as vitamins, minerals or bioactive compounds. This review focuses on the composition and bioactive properties of selected herbs and spices, presenting current knowledge on their potential use in the production of functional confectionery products. Full article
(This article belongs to the Section Natural Products Chemistry)
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13 pages, 2181 KB  
Article
Raman Spectroscopy of Practical LIB Cathodes: A Study of Humidity-Induced Degradation
by Claudio Mele, Filippo Ravasio, Andrea Casalegno, Elisa Emanuele, Claudio Rabissi and Benedetto Bozzini
Molecules 2025, 30(16), 3448; https://doi.org/10.3390/molecules30163448 - 21 Aug 2025
Viewed by 526
Abstract
Exposure of LIB materials to ambient conditions with some level of humidity, either accidentally owing to imperfect fabrication or cell damage, or deliberately due to battery opening operations for analytical or recycling purposes, is a rather common event. As far as humidity-induced damage [...] Read more.
Exposure of LIB materials to ambient conditions with some level of humidity, either accidentally owing to imperfect fabrication or cell damage, or deliberately due to battery opening operations for analytical or recycling purposes, is a rather common event. As far as humidity-induced damage is concerned, on the one hand the general chemistry is well known, but on the other hand, concrete structural details of these processes have received limited explicit attention. The present study contributes to this field with an investigation centered on the use of Raman spectroscopy for the assessment of structural modifications using common lithium iron phosphate (LFP) and nickel–cobalt–manganese/lithium–manganese oxide (NCM-LMO) cathodes. The impact of humidity has been followed through the observation of differences in Raman bands of pristine and humidity-exposed cathode materials. Vibrational spectroscopy has been complemented with morphological (SEM), chemical (EDS), and electrochemical analyses. We have thus pinpointed the characteristic morphological and compositional changes corresponding to corrosion and active material dissolution. Electrochemical tests with cathodes reassembled in coin cells allowed for the association of specific capacity losses with humidity damaging. Full article
(This article belongs to the Special Issue Materials for Emerging Electrochemical Devices—2nd Edition)
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20 pages, 11319 KB  
Article
Enhanced Generalizability of RNA Secondary Structure Prediction via Convolutional Block Attention Network and Ensemble Learning
by Hanbo Lin, Dongyue Hou, Zhaoyite Li, Shuaiqi Wang, Yuchen Liu, Jiajie Gu, Juncheng Qian, Ruining Yin, Hui Zhao, Shaofei Wang, Yuzong Chen, Dianwen Ju and Xian Zeng
Molecules 2025, 30(16), 3447; https://doi.org/10.3390/molecules30163447 - 21 Aug 2025
Viewed by 596
Abstract
The determination of RNA secondary structure (RSS) could help understand RNA’s functional mechanisms, guiding the design of RNA-based therapeutics, and advancing synthetic biology applications. However, traditional methods such as NMR for determining RSS are typically time-consuming and labor-intensive. As a result, the accurate [...] Read more.
The determination of RNA secondary structure (RSS) could help understand RNA’s functional mechanisms, guiding the design of RNA-based therapeutics, and advancing synthetic biology applications. However, traditional methods such as NMR for determining RSS are typically time-consuming and labor-intensive. As a result, the accurate prediction of RSS remains a fundamental yet unmet need in RNA research. Various deep learning (DL)-based methods achieved improved accuracy over thermodynamic-based methods. However, the over-parameterization nature of DL makes these methods prone to overfitting and thus limits their generalizability. Meanwhile, the inconsistency of RSS predictions between these methods further aggravated the crisis of generalizability. Here, we propose TrioFold to achieve enhanced generalizability of RSS prediction by integrating base-pairing clues learned from both thermodynamic- and DL-based methods by ensemble learning and convolutional block attention mechanism. TrioFold achieves higher accuracy in intra-family predictions and enhanced generalizability in inter-family and cross-RNA-types predictions. Additionally, we have developed an online webserver equipped with widely used RSS prediction algorithms and analysis tools, providing an accessible platform for the RNA research community. This study demonstrated new opportunities to improve generalizability for RSS predictions by efficient ensemble learning of base-pairing clues learned from both thermodynamic- and DL-based algorithms. Full article
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17 pages, 1826 KB  
Article
Controlled Silver Nanoparticle Formation in Hair Fibers Dyed with Reseda luteola L.: A Study on Additive-Dependent Penetration and Aggregation
by Julia Katharina Hachmann, Charlotte Ruhmlieb, Volkmar Vill and Fabian Straske
Molecules 2025, 30(16), 3446; https://doi.org/10.3390/molecules30163446 - 21 Aug 2025
Viewed by 542
Abstract
Applying physico-analytical methods to whole hair fibers enables investigation of hair dye performance. Light microscopy, SEM imaging and EDX mapping of intact hair fibers, as well as TEM imaging of microtome cuts, provided insights into the distribution, size, shape and growth patterns of [...] Read more.
Applying physico-analytical methods to whole hair fibers enables investigation of hair dye performance. Light microscopy, SEM imaging and EDX mapping of intact hair fibers, as well as TEM imaging of microtome cuts, provided insights into the distribution, size, shape and growth patterns of the dyeing species and particles, thus demonstrating the correlation between silver nanoparticles (AgNPs) and dye impression. Yak hair fibers were treated with a polyphenol-containing Reseda luteola L. extract (RE), which had been acidified using either hydrochloric acid (HCl) or citric acid (CA), and subsequently exposed to silver nitrate (AgNO3), resulting in the formation of quasi-spherical silver nanoparticles (AgNPs) that were depicted several microns deep inside the hair fiber, regardless of the additive used. The particles appeared to aggregate preferentially in sulfur-rich domains within the hair fiber, probably due to the affinity of silver ions on the NP’s surface towards sulfur. The additives significantly affected the size and aggregation behavior of the particles. Using HCl, larger, aggregated particles were formed, whereas the application of CA yielded smaller, more uniform particles and a higher penetration depth. Despite different particle sizes, the dye outcome was comparable. In strands treated with HCl, washing brought the particles deeper into the hair cortex and resulted in further aggregation. Thus, HCl promoted the formation of larger particles whereas CA yielded more uniformly sized particles. These findings open a new route for metal nanoparticle-based hair dyes with excellent wash fastness. Full article
(This article belongs to the Section Nanochemistry)
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17 pages, 1404 KB  
Article
Design, Synthesis and Herbicidal Activity of 5-(1-Amino-4-phenoxybutylidene)barbituric Acid Derivatives Containing an Enamino Diketone Motif
by Ke Chen, Shumin Wang, Shuyue Fu, Yuxiao Zhang, Wei Gao, Jin Liu, Rui Liu and Kang Lei
Molecules 2025, 30(16), 3445; https://doi.org/10.3390/molecules30163445 - 21 Aug 2025
Viewed by 554
Abstract
In continuation of our efforts to identify novel herbicide lead compounds, twenty new 5-(1-amino-4-phenoxybutylidene)barbituric acid derivatives containing an enamino diketone motif were synthesized and evaluated for their herbicidal activities. The greenhouse bioassay results indicated that several of the target compounds, including BA-1, [...] Read more.
In continuation of our efforts to identify novel herbicide lead compounds, twenty new 5-(1-amino-4-phenoxybutylidene)barbituric acid derivatives containing an enamino diketone motif were synthesized and evaluated for their herbicidal activities. The greenhouse bioassay results indicated that several of the target compounds, including BA-1, BA-2, BA-5, BA-18, and BA-20, exhibited notable post-emergence herbicidal activity, with sum inhibition rates exceeding 70% at a dosage of 150 g ha−1, which was superior to that of the commercial herbicide flumiclorac-pentyl (FP). The structure–activity relationship analysis demonstrated that the steric and electronic effects of the R group, as well as the lipophilicity of the target compounds, significantly influenced herbicidal activity. Among these, BA-1 was identified as a promising herbicide lead compound due to its high total herbicidal efficacy, broad-spectrum activity, and favorable crop safety profile. Molecular simulation studies indicated that BA-1 binds effectively to Nicotiana tabacum protoporphyrinogen IX oxidase (NtPPO), suggesting its potential as a novel PPO inhibitor. This study highlights BA-1 as a promising lead compound for the development of novel PPO-inhibiting herbicides. Full article
(This article belongs to the Special Issue Advances in Organic Synthesis in Pharmaceuticals, Agrochemicals and Materials)
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20 pages, 1733 KB  
Article
Molecular Structure, Matrix-Isolation IR Spectrum and UV-Induced Transformations of 2-Amino-5-(4-Methoxyphenyl)-1,3,4-Oxadiazole
by İsa Sıdır, Susy Lopes, Rui Fausto and A. J. Lopes Jesus
Molecules 2025, 30(16), 3444; https://doi.org/10.3390/molecules30163444 - 21 Aug 2025
Viewed by 605
Abstract
The photochemistry of 1,3,4-oxadiazoles remains poorly understood, despite their recognized importance in medicinal chemistry and materials science. In this work, we report a detailed matrix-isolation study of 2-amino-5-(4-methoxyphenyl)-1,3,4-oxadiazole, combining low-temperature infrared spectroscopy with broadband UV photolysis and quantum chemical calculations. Theoretical analysis predicts [...] Read more.
The photochemistry of 1,3,4-oxadiazoles remains poorly understood, despite their recognized importance in medicinal chemistry and materials science. In this work, we report a detailed matrix-isolation study of 2-amino-5-(4-methoxyphenyl)-1,3,4-oxadiazole, combining low-temperature infrared spectroscopy with broadband UV photolysis and quantum chemical calculations. Theoretical analysis predicts the gas-phase molecule to exist exclusively as the amino tautomer, populating two nearly isoenergetic conformers (anti and syn) defined by the relative orientation of the amino and methoxy groups. Experimental IR spectra of the compound isolated in Ar and Xe matrices at 15 K confirm sole trapping of the amino tautomer. Annealing of the Xe matrix to the highest achievable temperature induced no detectable spectral changes, consistent with the predicted isoenergetic character of the conformers. Upon broadband UV irradiation (λ > 200 nm), the compound undergoes ring opening through N−N and C−O bond cleavages, paralleling the behavior of unsubstituted 1,3,4-oxadiazole system. Isocyanates emerge as the predominant photoproducts from these photochemical pathways. Additionally, spectroscopic evidence supports an alternative reaction pathway involving early-stage amino−imino tautomerization, followed by ring-opening of the imino tautomer through isocyanic acid extrusion, leading to the formation of a nitrilimine intermediate. This reactive species subsequently photorearranges into a carbodiimide via a diazirine-mediated pathway. All photoproducts were unambiguously identified through their distinct IR signatures, supported by quantum chemical calculations and reference data from structurally related systems. These findings provide unprecedented insight into the photochemical behavior of substituted 1,3,4-oxadiazoles and unveil new reaction pathways modulated by substituent effects, expanding the understanding of their photoreactivity. Full article
(This article belongs to the Section Photochemistry)
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21 pages, 1126 KB  
Article
Reversed-Phase (RP) and Hydrophilic Interaction (HILIC) Separation Mechanisms for the Assay of Nicotine and E-Cigarette Liquids
by Răzvan Moisi, Mircea-Alexandru Comănescu and Andrei-Valentin Medvedovici
Molecules 2025, 30(16), 3443; https://doi.org/10.3390/molecules30163443 - 21 Aug 2025
Viewed by 514
Abstract
Nicotine is a highly used addictive substance that has recently also become available through electronic cigarettes. Here we present a study of nicotine from e-cigarette liquids through reversed-phase (RP) and hydrophilic interaction (HILIC) liquid chromatography. Multiple aqueous mobile-phase additives are considered for the [...] Read more.
Nicotine is a highly used addictive substance that has recently also become available through electronic cigarettes. Here we present a study of nicotine from e-cigarette liquids through reversed-phase (RP) and hydrophilic interaction (HILIC) liquid chromatography. Multiple aqueous mobile-phase additives are considered for the RP mechanism, focusing on chaotropic agents, mobile-phase concentrations and mixing ratios, and column temperature. Sample preparation was conducted by toluene liquid–liquid extraction of e-cigarette liquids diluted with aqueous 25 mM NaHCO3/Na2CO3. Optimal RP results for retention and peak symmetry were obtained using aqueous 0.1% formic acid and 20 mM ammonium hexafluorophosphate with 0.1% formic acid in acetonitrile, using a gradient profile with a C18 column, exploited at 40 °C and a 1.5 mL/min flow rate. A dilute-and-shoot alternative with automated flow reversal after isocratic elution is presented. For HILIC, aqueous 100 mM ammonium formate and 0.1% formic acid in acetonitrile were used as mobile-phase components, using a gradient profile, on a Thermo Scientific™ Acclaim™ Mixed-Mode HILIC-1 column, operated at 25 °C with a 1 mL/min flow rate. UV detection was at 260 nm. Absolute limits of quantitation in the 1 μg/mL range were obtained for all tested alternatives, with 1 μL injection volumes. Full article
(This article belongs to the Special Issue Chromatography—The Ultimate Analytical Tool, 3rd Edition)
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13 pages, 2002 KB  
Article
An NMR Database for Organic and Organometallic Compounds
by Stefan Kuhn, Markus Fischer, Herman Rull and Christophe Farès
Molecules 2025, 30(16), 3442; https://doi.org/10.3390/molecules30163442 - 21 Aug 2025
Viewed by 551
Abstract
Databases of organic compounds are rooted in chemical formats, typically modeling chemical structures as simple graphical representations, which are easily readable by both humans and machines. This information can be handled by software and standards that have emerged in chemistry over decades and [...] Read more.
Databases of organic compounds are rooted in chemical formats, typically modeling chemical structures as simple graphical representations, which are easily readable by both humans and machines. This information can be handled by software and standards that have emerged in chemistry over decades and are well established. The present communication proposes that the extension of databases to encompass organometallic compounds, with coordination bonds, can be accomplished seamlessly with minor modifications, without compromising the utility of the database functionalities. Using a database for nuclear magnetic resonance (NMR) data, we demonstrate that this enables treating the organometallic compounds with the same algorithms as the organic compounds. Full article
(This article belongs to the Special Issue 30th Anniversary of Molecules: Recent Advances in Organometallic Chemistry)
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16 pages, 9200 KB  
Article
Construction of Donor–Acceptor Heterojunctions via Microphase Separation of Discotic Liquid Crystals with Ambipolar Transport
by Heng Liu, Mingsi Xie, Yaohong Liu, Gaojun Jia, Ruijuan Liao, Ao Zhang, Yi Fang, Xiaoli Song, Chunxiu Zhang and Haifeng Yu
Molecules 2025, 30(16), 3441; https://doi.org/10.3390/molecules30163441 - 21 Aug 2025
Viewed by 517
Abstract
A series of novel discotic liquid crystalline donor–acceptor hybrid heterojunctions were prepared by blending the triphenylene derivative (T5E36) as donor and perylene tetracarboxylic esters as acceptor. Mesophases of blends were characterized by using polarized optical microscopy, differential scanning calorimetry, and X-ray diffraction. Results [...] Read more.
A series of novel discotic liquid crystalline donor–acceptor hybrid heterojunctions were prepared by blending the triphenylene derivative (T5E36) as donor and perylene tetracarboxylic esters as acceptor. Mesophases of blends were characterized by using polarized optical microscopy, differential scanning calorimetry, and X-ray diffraction. Results suggest that all the blends formed liquid crystalline phases, where both compounds in the blends self-assembled separately into columns yet cooperatively contributed to the overall hexagonal or tetragonal columnar mesophase structure. The charge carrier mobilities were characterized using a time-of-flight technique. The phase-separated columnar nanostructures of the donor and acceptor components play an important role in the formation of molecular heterojunctions exhibiting highly efficient ambipolar charge transport, with mobilities on the order of 10−3 cm2 V−1 s−1. These blends with ambipolar transport properties have great potential for application in non-fullerene organic solar cells, particularly in bulk heterojunction architectures. Full article
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20 pages, 3799 KB  
Review
Nickel-Catalyzed Cyanation of Aryl Halides
by Zhenqiang Ma, Cuimeng Huo, Duo Zhou, Jingyi Zhang, Hongjun Kong, Wenke Ren, Fengbo Qu, Tingting Liu, Hui Chen and Xilong Wang
Molecules 2025, 30(16), 3440; https://doi.org/10.3390/molecules30163440 - 20 Aug 2025
Viewed by 700
Abstract
Nickel-catalyzed cyanation of aryl halides has emerged as a powerful and sustainable method for the synthesis of aryl nitriles—valuable motifs widely found in pharmaceuticals, agrochemicals, and functional materials. Compared to traditional cyanation methods that involve harsh conditions and toxic reagents, nickel catalysis enables [...] Read more.
Nickel-catalyzed cyanation of aryl halides has emerged as a powerful and sustainable method for the synthesis of aryl nitriles—valuable motifs widely found in pharmaceuticals, agrochemicals, and functional materials. Compared to traditional cyanation methods that involve harsh conditions and toxic reagents, nickel catalysis enables mild, efficient, and versatile transformations. This review systematically summarizes recent advances in this field, categorized by different cyanide sources, including metal cyanides (NaCN, KCN, Zn(CN)2, K4[Fe(CN)6]) and non-metal or organic cyanide sources (e.g., MeCN, nitriles, BrCN, CO2/NH3). Key developments in catalyst systems, ligand design, mechanistic insights, and green chemistry aspects are highlighted. Remaining challenges and future directions are also discussed. Full article
(This article belongs to the Special Issue Organic Synthesis of Nitrogen-Containing Molecules)
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16 pages, 2782 KB  
Article
Photochemically Assisted Synthesis of Thienobenzotriazole-Based Dual Cholinesterase Inhibitors
by Antonija Jelčić, Stanislava Talić, Ilijana Odak, Paula Pongrac, Dora Štefok and Irena Škorić
Molecules 2025, 30(16), 3439; https://doi.org/10.3390/molecules30163439 - 20 Aug 2025
Viewed by 515
Abstract
Background: It has been shown previously that thienobenzo-1,2,3-triazoles exhibit very good selective inhibition toward butyrylcholinesterase (BChE), while the same derivatives converted into salts also display inhibitory activity against acetylcholinesterase (AChE), enzymes relevant to Alzheimer’s disease therapy. They show even better BChE inhibition potential [...] Read more.
Background: It has been shown previously that thienobenzo-1,2,3-triazoles exhibit very good selective inhibition toward butyrylcholinesterase (BChE), while the same derivatives converted into salts also display inhibitory activity against acetylcholinesterase (AChE), enzymes relevant to Alzheimer’s disease therapy. They show even better BChE inhibition potential than neutral analogs. Methods: This study presents the synthesis and biological evaluation of a novel series of charged thienobenzo-1,2,3-triazolinium salts (1–17) as inhibitors of AChE and BChE. The basic skeleton of the targeted compounds was synthesized via a photochemical method and subsequently converted into corresponding bromide salts. Their structures were confirmed using NMR and HRMS analyses. Results: In vitro testing showed that all synthesized compounds exhibit moderate to strong BChE inhibition and, to a lesser extent, AChE inhibition. Compounds 8 and 11 emerged as the most potent AChE inhibitors (IC50 ~ 2.6–3.2 µM), while compounds 1, 2, and 8 demonstrated excellent and selective BChE inhibition (IC50 ~ 0.3–0.4 µM), outperforming the reference drug galantamine. Anti-inflammatory evaluation revealed limited activity, with compound 17 slightly reducing LPS-induced TNF-α production at the highest tested concentration. Conclusions: These findings highlight the role of the electric charge and substituent type in modulating biological activity and confirm the therapeutic potential of these molecules as dual cholinesterase inhibitors for further development in neurodegenerative disease treatment. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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18 pages, 1949 KB  
Article
NMR-Based Metabolomic and QMB-Based E-Nose Approaches to Evaluate the Quality and Sensory Features of Pasta Fortified with Alternative Protein Sources
by Marika Chiossi, Diana De Santis, Margherita Modesti, Serena Ferri, Marcello Fidaleo, Francesco Buonocore, Fernando Porcelli and Esther Imperlini
Molecules 2025, 30(16), 3438; https://doi.org/10.3390/molecules30163438 - 20 Aug 2025
Viewed by 1043
Abstract
The consumption of animal- and plant-based protein food is increasing as the world population grows. Alternative protein sources that are nutritious, safe and sustainable are needed. There is a growing research interest in integrating wheat-based staple foods, such as pasta, with new ingredients [...] Read more.
The consumption of animal- and plant-based protein food is increasing as the world population grows. Alternative protein sources that are nutritious, safe and sustainable are needed. There is a growing research interest in integrating wheat-based staple foods, such as pasta, with new ingredients that could also provide nutritional and health benefits. Despite their unquestionable nutritional value, new pasta formulations need to be evaluated in terms of technological/sensory quality. In this study, we assessed the quality and flavour of traditional egg pasta fortified with two alternative protein sources: hazelnut flour and cricket powder. It is known that a quality pasta tends to lose fewer solids during cooking. In parallel with classical evaluation of cooking and sensory characteristics, proton nuclear magnetic resonance (1H NMR) spectroscopy of the metabolites released during the cooking process and volatile fingerprint analysis with quartz microbalance (QMB) electronic nose (E-nose) were performed. These approaches showed results complementary to those obtained from classical quality and sensory analyses, thus demonstrating the potential of 1H NMR and E-nose in pasta quality assessment. Overall, the pasta fortification with cricket powder and hazelnut flour affected the matrix mobility by modulating the release of chemical components into the water during cooking and overcooking processes; moreover, it significantly altered the pasta sensory profile in terms of aroma and texture. This finding highlights the complexity of balancing technological improvement with sensory appeal in food product development. Full article
(This article belongs to the Special Issue New Achievements and Challenges in Food Chemistry)
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14 pages, 764 KB  
Article
Effect of Coridothymus capitatus Essential Oil on Chrysanthemum Aphid Behaviour and Survival: Phytochemical Analysis and Antioxidant Potential
by Paraskevi Yfanti, Andreas Papavlasopoulos, Polyxeni Lazaridou, Dimitra Douma and Marilena E. Lekka
Molecules 2025, 30(16), 3437; https://doi.org/10.3390/molecules30163437 - 20 Aug 2025
Viewed by 606
Abstract
There is a growing interest in using essential oils with phytoprotectant properties instead of synthetic pesticides to mitigate the risks of insect pesticide resistance, environmental harm, and adverse effects on non-target organisms and human health. This study focused on the effects of Coridothymus [...] Read more.
There is a growing interest in using essential oils with phytoprotectant properties instead of synthetic pesticides to mitigate the risks of insect pesticide resistance, environmental harm, and adverse effects on non-target organisms and human health. This study focused on the effects of Coridothymus capitatus essential oil on host selection, settling behaviour, and survival of Macrosiphoniella sanborni in dual-choice and no-choice tests. The essential oil and methanol extract of C. capitatus were analyzed using Gas Chromatography–Mass Spectrometry (GC-MS) and Liquid Chromatography–Mass Spectrometry (LTQ-LC-MS Orbitrap), respectively. The antioxidant activity was also tested through the radical scavenging assay. The settling inhibitory activity in the dual-choice test increased dose-dependently from 60% to 72% for essential oil concentrations of 0.1 to 0.3% (v/v) for up to 120 min exposure, but decreased thereafter. However, under no-choice conditions, the inhibitory effect after 60 min of exposure was inversely proportional to the concentration but became proportional by the end of the experiment (72 h). After 72 h, both assays produced a mortality rate of 15% to 17%. C. capitatus was classified as a Carvacrol chemotype. Fifteen phenolic compounds were identified in the MeOH extract, and both the extract and essential oil exhibited substantial antioxidant activity. In conclusion, our findings indicate that C. capitatus essential oil affects the behaviour and survival of M. sanborni. Full article
(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)
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18 pages, 4346 KB  
Article
Interaction Mechanisms of KRAS G12C Inhibitors (Sotorasib and Adagrasib) with Human Serum Albumin: Insights from Spectroscopic and Molecular Docking Studies
by Junsong Qin, Zhepeng Chen, Chuangyan Wang, Lin Mai, Xian Wang, Junfeng Li, Hui Liu and Yun Song
Molecules 2025, 30(16), 3436; https://doi.org/10.3390/molecules30163436 - 20 Aug 2025
Viewed by 594
Abstract
This study systematically explored the interaction mechanisms between two KRAS G12C inhibitors (Sotorasib and Adagrasib) and human serum albumin (HSA) via UV-vis spectroscopy, fluorescence spectroscopy, three-dimensional fluorescence spectroscopy, and molecular docking methods. The experimental findings demonstrated that both drugs caused static quenching of [...] Read more.
This study systematically explored the interaction mechanisms between two KRAS G12C inhibitors (Sotorasib and Adagrasib) and human serum albumin (HSA) via UV-vis spectroscopy, fluorescence spectroscopy, three-dimensional fluorescence spectroscopy, and molecular docking methods. The experimental findings demonstrated that both drugs caused static quenching of HSA fluorescence, with binding constants of 13.64 × 103 M−1 (Sotorasib) and 63.67 × 103 M−1 (Adagrasib), demonstrating significant selectivity differences in their binding affinities. UV spectral analysis demonstrated distinct microenvironmental perturbations: Sotorasib and Adagrasib induced a shift (∆λ = 7 nm and ∆λ = 8 nm, respectively) at 211 nm, consistent with altered polarity in HSA’s binding pockets. Fluorescence spectroscopy confirmed a 1:1 binding stoichiometry, with Stern-Volmer analysis validating static quenching as the dominant mechanism. Three-dimensional fluorescence spectra further highlighted Adagrasib’s stronger conformational impact, reducing tyrosine and tryptophan residue fluorescence intensities by 16% (Peak 1) and 10% (Peak 2), respectively, compared to Sotorasib. Molecular docking revealed divergent binding modes: Sotorasib occupied Sudlow Site I via three hydrogen bonds and hydrophobic interactions (∆G = −24.60 kJ·mol−1), whereas Adagrasib bound through one hydrogen bond and hydrophobic forces (∆G = −30.92 kJ·mol−1), with stability differences attributed to structural characteristics. This study uses multispectral technology and molecular docking to reveal the binding mechanism of Sotorasib and Adagrasib with HSA, providing a theoretical basis for designing highly targeted albumin nanocarriers. The strong binding properties of Adagrasib and HSA may reduce the toxicity of free drugs, providing direction for the development of long-acting formulations. Full article
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31 pages, 3786 KB  
Article
Investigation on Fuel Quality and Combustion Characteristics of Blended Fuel (Biomass and Lignite) Derived from Low-Temperature Co-Upgradation
by Ning Liu, Bohao Bai, Xu Yang, Zhuozhi Wang and Boxiong Shen
Molecules 2025, 30(16), 3435; https://doi.org/10.3390/molecules30163435 - 20 Aug 2025
Viewed by 603
Abstract
Co-combustion is regarded as an effective means for high-efficiency utilization of low-quality fuels. However, low-quality fuel has problems such as low energy density and high water content. The fuel quality and blending performance can be further optimized by the pretreatment of low-quality fuel, [...] Read more.
Co-combustion is regarded as an effective means for high-efficiency utilization of low-quality fuels. However, low-quality fuel has problems such as low energy density and high water content. The fuel quality and blending performance can be further optimized by the pretreatment of low-quality fuel, for example, calorific value, hydrophobicity, and NO conversion rate. Based on the idea of co-upgradation, this study systematically investigates the effects of integrated upgrading on fuel quality and hydrophobicity under different conditions. In this study, lignite and wheat straw were selected as research objects. The co-upgrading experiments of wheat straw and lignite were conducted at reaction temperatures of 170 °C, 220 °C, and 270 °C in flue gas and air atmospheres with biomass blending ratios of 0%, 25%, 50%, 75%, and 100%. SEM (scanning electron microscopy) and nitrogen (N2) adsorption analyses showed that under low-temperature and low-oxygen conditions, organic components from biomass pyrolysis migrated in situ to cover the surface of lignite, resulting in a gradual smoothing of the fuel surface and a decrease in the specific surface area. Meanwhile, water reabsorption experiments and contact angle measurements showed that the equilibrium water holding capacity and water absorption capacity of the lifted fuels was weakened, and hydrophobicity was enhanced. Combustion kinetic parameters and pollutant release characteristics were investigated by thermogravimetric analysis (TGA) and isothermal combustion tests. It was found that co-upgradation could effectively reduce the reaction activation energy and NO conversion rate. Characterized by Raman spectroscopy (Raman) and X-ray photoelectron spectroscopy (XPS), in situ migration of organic components affected combustion reactivity by modulating changes in N-containing product precursors. The results showed that the extracted fuel with a 75% biomass blending ratio in the flue gas atmosphere exhibited the best overall performance at 220 °C, with optimal calorific value, combustion reactivity, and hydrophobicity. These findings may provide important theoretical foundations and practical guidance for the optimization of industrial-scale upgrading processes of low-quality fuels. Full article
(This article belongs to the Special Issue Renewable Energy, Fuels and Chemicals from Biomass, 2nd Edition)
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19 pages, 1869 KB  
Article
From Molecular Interactions to Solubility in Deep Eutectic Solvents: Exploring Flufenamic Acid in Choline-Chloride- and Menthol-Based Systems
by Piotr Cysewski, Tomasz Jeliński, Oliwia Kukwa and Maciej Przybyłek
Molecules 2025, 30(16), 3434; https://doi.org/10.3390/molecules30163434 - 20 Aug 2025
Viewed by 652
Abstract
This study explores how intermolecular interactions govern the composition of saturated solutions of influence flufenamic acid (FlA) in deep eutectic solvents (DESs). Using choline chloride (ChCl) or menthol (Men) as the HBAs and various polyols as the HBDs, FlA solubility was measured in [...] Read more.
This study explores how intermolecular interactions govern the composition of saturated solutions of influence flufenamic acid (FlA) in deep eutectic solvents (DESs). Using choline chloride (ChCl) or menthol (Men) as the HBAs and various polyols as the HBDs, FlA solubility was measured in different DES systems. The experimental values along with intermolecular interactions quantified via COSMOtherm-derived Gibbs free energies were used in the determination of component distributions for varying DES formulations. It was inferred that DES systems primarily consist of molecular complexes (dimers and hetero-pairs) rather than monomers due to their high association propensity. In the case of ChCl-based DESs, the HBA–HBD hetero-pairs are favored and strongly dominate. In contrast, Men-based DESs exhibited a strong attraction to HBDs; however, their self-association led to the predominance of HBD dimers. Solubility of FlA correlated with solute-containing hetero-pairs, peaking at optimal HBA–HBD ratios. These insights support in developing a rationale for DES design for pharmaceutical applications. The conclusions of this study were inferred from a novel crafted physically constrained iterative algorithm that reliably determines molecular composition from the equilibrium constants, overcoming the limitations of conventional numerical solvers in highly associated systems. Full article
(This article belongs to the Special Issue Quantum Chemical Calculations of Molecular Reaction Processes, 2nd Edition)
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20 pages, 2621 KB  
Article
From Analytical Profiling to Liposomal Delivery: Cannabinol as a Model for Antioxidant Encapsulation and Diffusion Enhancement
by Aleksandar Marinković, Đura Nakarada, Miloš Marinković, Hadi Waisi, Vladislav Živanić, Arcadio Vazquez and Miloš Mojović
Molecules 2025, 30(16), 3433; https://doi.org/10.3390/molecules30163433 - 20 Aug 2025
Viewed by 594
Abstract
This study explores the antioxidant potential and delivery performance of five structurally distinct cannabinoids, with a particular focus on cannabinol (CBN). Comprehensive structural characterization using mass spectrometry (MS) and nuclear magnetic resonance (NMR) revealed key molecular features relevant to antioxidant function. Among the [...] Read more.
This study explores the antioxidant potential and delivery performance of five structurally distinct cannabinoids, with a particular focus on cannabinol (CBN). Comprehensive structural characterization using mass spectrometry (MS) and nuclear magnetic resonance (NMR) revealed key molecular features relevant to antioxidant function. Among the tested compounds, CBN exhibited the most potent and balanced radical scavenging activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH), hydroxyl, and superoxide radicals. Based on these findings, CBN was selected for formulation into soy lecithin liposomes. The resulting CBN-loaded liposomes displayed favorable colloidal properties, with an average size of approximately 122.9 ± 0.4 nm. Results indicating increased membrane order upon CBN incorporation suggest enhanced stability of the liposomal bilayer. Antioxidant activity assays showed that CBN-loaded liposomes retain significant radical scavenging capacity, though with a moderate reduction compared to free CBN. EPR imaging further demonstrated superior diffusion of liposomal CBN through a gelatin-based semi-solid model compared to the control solution. While the current model does not replicate skin architecture, it provides a cost-effective and reproducible platform for early-stage screening of formulation mobility. These results position CBN-loaded liposomes as a promising candidate for dermal antioxidant applications, combining favorable physicochemical properties with enhanced diffusion behavior. Full article
(This article belongs to the Special Issue Lipids and Surfactants in Delivery Systems)
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36 pages, 2647 KB  
Article
Mechanism and Kinetics of Non-Electroactive Chlorate Electroreduction via Catalytic Redox-Mediator Cycle Without Catalyst’s Addition (EC-Autocat Process)
by Mikhail A. Vorotyntsev, Pavel A. Zader, Olga A. Goncharova and Dmitry V. Konev
Molecules 2025, 30(16), 3432; https://doi.org/10.3390/molecules30163432 - 20 Aug 2025
Viewed by 550
Abstract
In the context of chlorate’s application as a cathodic reagent of power sources, the mechanism of its electroreduction has been studied in electrochemical cells under diffusion-limited current conditions with operando spectrophotometric analysis. Prior to electrolysis, the electrolyte is represented as an aqueous mixed [...] Read more.
In the context of chlorate’s application as a cathodic reagent of power sources, the mechanism of its electroreduction has been studied in electrochemical cells under diffusion-limited current conditions with operando spectrophotometric analysis. Prior to electrolysis, the electrolyte is represented as an aqueous mixed NaClO3 + H2SO4 solution (both components being non-electroactive within the potential range under study), without addition of any external electroactive catalyst. In the course of potentiostatic electrolysis, both the cathodic current and the ClO2 concentration demonstrate a temporal evolution clearly pointing to an autocatalytic mechanism of the process (regions of quasi-exponential growth and of rapid diminution, separated by a narrow maximum). It has been substantiated that its kinetic mechanism includes only one electrochemical step (chlorine dioxide reduction), coupled with two chemical steps inside the solution phase: comproportionation of chlorate anion and chlorous acid, as well as chlorous acid disproportionation via two parallel routes. The corresponding set of kinetic equations for the concentrations of Cl-containing solute components (ClO3−, ClO2, HClO2, and Cl−) has been solved numerically in a dimensionless form. Optimal values of the kinetic parameters have been determined via a fitting procedure with the use of non-stationary experimental data for the ClO2 concentration and for the current, taking into account the available information from the literature on the parameters of the chlorous acid disproportionation process. Predictions of the proposed kinetic mechanism agree quantitatively with these experimental data for both quantities within the whole time range, including the three characteristic regions: rapid increase, vicinity of the maximum, and rapid decrease. Full article
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14 pages, 1589 KB  
Article
Tuning the Structure and Photoluminescence of [SbCl5]2−-Based Halides via Modification of Imidazolium-Based Cations
by Guoyang Chen, Xinping Guo, Haowei Lin, Zhizhuan Zhang, Abdusalam Ablez, Yuwei Ren, Kezhao Du and Xiaoying Huang
Molecules 2025, 30(16), 3431; https://doi.org/10.3390/molecules30163431 - 20 Aug 2025
Viewed by 518
Abstract
Structure–property relationships in imidazolium-based hybrid Sb(III) chlorides provide critical guidance for designing high-performance materials. Three zero-dimensional metal halides, namely, [C3mmim]2SbCl5 (1, [C3mmim]+ = 1-propyl-2,3-dimethylimidazolium), [C5mmim]2SbCl5 (2, [...] Read more.
Structure–property relationships in imidazolium-based hybrid Sb(III) chlorides provide critical guidance for designing high-performance materials. Three zero-dimensional metal halides, namely, [C3mmim]2SbCl5 (1, [C3mmim]+ = 1-propyl-2,3-dimethylimidazolium), [C5mmim]2SbCl5 (2, [C5mmim]+ = 1-pentyl-2,3-dimethylimidazolium), and [C5mim]2SbCl5 (3, [C5mim]+ = 1-pentyl-3-methylimidazolium), are synthesized by ionothermal methods. These compounds exhibit markedly distinctly photophysical properties at their optimal excitation wavelengths. Structural analyses reveal that elongated alkyl chains in compounds 2 and 3 increase Sb–Sb distances compared to that in 1, effectively isolating [SbCl5]2− units, suppressing inter-center energy transfer, and reducing non-radiative transitions, thereby enhancing the photoluminescence quantum yield (PLQY). Furthermore, methyl substitution at the C2-position of the imidazolium ring in compounds 1 and 2 induces asymmetric coordination environments around the [SbCl5]2− emission centers, leading to pronounced structural distortion. This distortion promotes non-radiative decay pathways and diminishes luminescent efficiency. Furthermore, temperature-dependent spectroscopy analysis and fitting of the Huang–Rhys factor (S) reveal significant electron–phonon coupling in compounds 1–3, which effectively promotes the formation of self-trapped excitons (STEs). However, compound 1 exhibits extremely high S, which significantly enhances phonon-mediated non-radiative decay and ultimately reduces its PLQY. Overall, compound 3 has the highest PLQYs. Full article
(This article belongs to the Special Issue Organic and Inorganic Luminescent Materials, 2nd Edition)
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14 pages, 3968 KB  
Article
White-Rot Fungal Pretreatment for High-Performance Bamboo-Derived Carbon-Based Supercapacitor Electrodes
by Jian Zhang, Lin Lin, Tianyao Jiang, Jiaming Cao, Jun Zhang, Jing Qin and Hengnan Liang
Molecules 2025, 30(16), 3430; https://doi.org/10.3390/molecules30163430 - 20 Aug 2025
Viewed by 533
Abstract
Bamboo, as a rapidly renewable biomass material, has garnered significant attention in contemporary research due to its cost effectiveness as a viable source for supercapacitor electrode materials. However, untreated bamboo as an electrode material often leads to poor connectivity and uneven pore distribution. [...] Read more.
Bamboo, as a rapidly renewable biomass material, has garnered significant attention in contemporary research due to its cost effectiveness as a viable source for supercapacitor electrode materials. However, untreated bamboo as an electrode material often leads to poor connectivity and uneven pore distribution. This study introduces a novel approach by using bamboo-derived biological carbon as a conductive substrate, subjecting it to carbonization through white-rot fungal pretreatment to enhance the pore structure and then loading it with nano-MnO2 sheets via a hydrothermal process. The result is a binderless, self-supporting supercapacitor electrode material, denoted as MnO2/hyphae/bamboo-derived carbon (HBC-2M). When compared to untreated bamboo carbon (HBC-0), HBC-2M exhibits an increased number of energy storage sites, enhanced electrolyte ion transport channels, and superior electrochemical performance. HBC-2M achieves a maximum mass-specific capacitance of 133.69 F·g−1 and a maximum area-specific capacitance of 2367.95 mF·cm−2 and retains approximately 87.46% of its capacitance after 2000 cycles. This research suggests a promising future for bamboo charcoal in supercapacitors. Full article
(This article belongs to the Special Issue New Insights into High Performance Carbon-Based Electrode Materials)
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13 pages, 722 KB  
Article
Development and Validation of a Stability-Indicating HPTLC-Based Assay for the Quantification of Nitrofurazone Ointment
by K. M. Yasif Kayes Sikdar, Hayley Andrews, Kate Pacecca, Aliyah Petker, Sarah Samie, Tomislav Sostaric, Lee Yong Lim, Md Khairul Islam and Cornelia Locher
Molecules 2025, 30(16), 3429; https://doi.org/10.3390/molecules30163429 - 20 Aug 2025
Viewed by 582
Abstract
This paper reports on a validated, stability-indicating high-performance thin-layer chromatography (HPTLC)-based assay for the quantification of nitrofurazone in an ointment formulation. The simple and rapid HPTLC analysis was performed on silica gel 60 F254 HPTLC plates using toluene–acetonitrile–ethyl acetate–glacial acetic acid (6:2:2:0.1, v [...] Read more.
This paper reports on a validated, stability-indicating high-performance thin-layer chromatography (HPTLC)-based assay for the quantification of nitrofurazone in an ointment formulation. The simple and rapid HPTLC analysis was performed on silica gel 60 F254 HPTLC plates using toluene–acetonitrile–ethyl acetate–glacial acetic acid (6:2:2:0.1, v/v) as the mobile phase and chloroform–acetone (9:1, v/v) as the solvent. The method was validated in accordance with the guidelines set by both the International Council for Harmonisation (ICH) and the United States Food and Drug Administration (FDA). Nitrofurazone appeared as a sharp band with a RF value of 0.18. The method showed excellent linear regression between the concentration ranges of 30–180 ng/band (R = 99.99%). The limit of detection was found to be 10.39 ng/band, and the limit of quantification was 31.49 ng/band. The forced degradation of nitrofurazone via photolysis, oxidation, acid and alkaline hydrolyses confirmed the assay’s suitability for stability studies involving nitrofurazone. Therefore, the method is considered suitable for the routine quality control of nitrofurazone ointment. Full article
(This article belongs to the Section Medicinal Chemistry)
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19 pages, 1126 KB  
Article
Innovative Integrated Model of Industrial Wastewater Treatment with the Circular Use of Cerium Compounds as Multifunctional Coagulants: Comprehensive Assessment of the Process and Environmental and Economic Aspects
by Paweł Lejwoda, Barbara Białecka, Anna Śliwińska, Piotr Krawczyk and Maciej Thomas
Molecules 2025, 30(16), 3428; https://doi.org/10.3390/molecules30163428 - 20 Aug 2025
Viewed by 546
Abstract
This article presents an innovative method for phosphate(V) removal from industrial wastewater using cerium(III) chloride as a coagulant, integrated with reagent recovery. The process combines coagulation, acid extraction, and multistage recovery of cerium and phosphorus, enabling partial reagent loop closure. Based on our [...] Read more.
This article presents an innovative method for phosphate(V) removal from industrial wastewater using cerium(III) chloride as a coagulant, integrated with reagent recovery. The process combines coagulation, acid extraction, and multistage recovery of cerium and phosphorus, enabling partial reagent loop closure. Based on our previously published studies, at an optimised dose (81.9 mg Ce3+/L), phosphate(V) removal reached 99.86% and total phosphorus (sum of all phosphorus forms as elemental P), 99.56%, and 99.94% of the added cerium was retained in sludge. Reductions were also observed for TSS (96.67%), turbidity (98.18%), and COD (81.86%). The sludge (101.5 g Ce/kg, 22.2 g P/kg) was extracted with HCl, transferring 99.6% of cerium and 97.5% of phosphorus to the solution. Cerium was recovered as cerium(III) oxalate and thermally decomposed to cerium(IV) oxide. Redissolution in HCl and H2O2 yielded cerium(III) chloride (97.0% recovery and 98.6% purity). The HCl used for extraction can be regenerated on-site from chlorine and hydrogen obtained from gas streams, improving material efficiency. Life cycle assessment (LCA) showed environmental benefits related to eutrophication reduction but burdens from reagent use (notably HCl and oxalic acid). Although costlier than conventional precipitation, this method may suit large-scale applications requiring high phosphorus removal, low sludge, and alignment with circular economy goals. Full article
(This article belongs to the Special Issue Heavy Metal Pollutants in Water, Wastewater and Sediments: From Occurrence and Determination to Removal and Recovery)
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29 pages, 4205 KB  
Article
Preclinical Evaluation of 2-Aminobenzothiazole Derivatives: In Silico, In Vitro, and Preliminary In Vivo Studies as Diabetic Treatments and Their Complications
by Natalia Reyes-Vallejo, Miguel Valdes, Adelfo Reyes-Ramírez, Juan Andres Alvarado-Salazar, Alejandro Cruz, Erik Andrade-Jorge and Jessica Elena Mendieta-Wejebe
Molecules 2025, 30(16), 3427; https://doi.org/10.3390/molecules30163427 - 20 Aug 2025
Viewed by 547
Abstract
Type 2 diabetes is a multifactorial disease characterized by chronic hyperglycemia, insulin resistance, oxidative stress, inflammation, and dyslipidemia, factors that contribute to the development of long-term complications. In this context, the 2-aminobenzothiazole scaffold has emerged as a promising candidate due to its broad [...] Read more.
Type 2 diabetes is a multifactorial disease characterized by chronic hyperglycemia, insulin resistance, oxidative stress, inflammation, and dyslipidemia, factors that contribute to the development of long-term complications. In this context, the 2-aminobenzothiazole scaffold has emerged as a promising candidate due to its broad spectrum of biological properties. In this study, we performed a multidisciplinary evaluation of benzothiazole derivatives (5a–d, 8a–d, 11a–d, and 12c–d), starting with the in silico prediction of their properties, along with molecular docking against aldose reductase (ALR2) and peroxisome proliferator-activated receptor gamma (PPAR-γ). All compounds complied with the main rules of pharmacological similarity and optimal affinity, highlighting 8d (ΔG = −8.39 kcal/mol for ALR2 and −7.77 kcal/mol for PPAR-γ). Selected compounds from families C and D were synthesized in moderate yields (~60%) and showed low acute oral toxicity (LD50 > 1250 mg/Kg). Compounds 8c and 8d inhibited ALR2 at concentrations below 10 µM. In vivo studies using a streptozotocin-induced diabetic rat model with a high-fat diet revealed that compound 8d produced sustained antihyperglycemic effects and reduced insulin resistance, dyslipidemia, and polydipsia, without inducing hepatotoxicity or displaying intrinsic antioxidant or anti-inflammatory activity. These findings suggest that 8d is a promising candidate for further development in diabetes-related therapeutic strategies. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates, 2nd Edition)
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24 pages, 4005 KB  
Article
Separation of the Biofuel Methyl Ethyl Ketone from Aqueous Solutions Using Avocado-Based Activated Carbons: Synthesis Conditions and Multilayer Adsorption Properties
by Hilda Elizabeth Reynel-Avila, Eduardo Ledea-Figueredo, Lizbeth Liliana Díaz-Muñoz, Adrián Bonilla-Petriciolet, Ismael Alejandro Aguayo-Villarreal, Laura Gabriela Elvir-Padilla and Carlos Javier Durán-Valle
Molecules 2025, 30(16), 3426; https://doi.org/10.3390/molecules30163426 - 20 Aug 2025
Viewed by 533
Abstract
This study reports the separation of methyl ethyl ketone (MEK), a relevant compound in the biorefinery context, from aqueous solutions using activated carbons derived from avocado seed biomass. Two synthesis routes were explored via chemical and thermal activation with H2SO4 [...] Read more.
This study reports the separation of methyl ethyl ketone (MEK), a relevant compound in the biorefinery context, from aqueous solutions using activated carbons derived from avocado seed biomass. Two synthesis routes were explored via chemical and thermal activation with H2SO4 and KOH. A Taguchi experimental design was applied to tailor synthesis conditions, with MEK adsorption capacity as the target property. Adsorption kinetics and isotherms were evaluated to determine the thermodynamic behavior of MEK separation using the best-performing activated carbons. The carbon activated with H2SO4 achieved the highest adsorption capacity (142 mg g−1) at 20 °C and pH 4, surpassing KOH-based materials. This enhanced performance correlated to increased surface area and acidic oxygenated functionalities. However, higher pH and temperature reduced the adsorption efficiency for all adsorbents. Comprehensive characterization was performed using XRD, XRF, FTIR, SEM, N2 adsorption–desorption isotherms, pH at point of zero charge, and surface acidity/basicity analysis via Boehm titration. Thermodynamic data and surface characterization indicated that MEK adsorption occurs via a double-layer mechanism dominated by electrostatic interactions and hydrogen bonding. The findings highlight an optimized approach for tailoring avocado-based activated carbons to efficiently recover MEK from aqueous media, supporting its potential application in downstream purification of fermentation broths for biofuel production and energy transition processes. Full article
(This article belongs to the Special Issue Porous Carbon Materials: Preparation and Application)
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12 pages, 1833 KB  
Article
Targeting Bacterial Adenylate Kinase mRNA with a Chimeric Antisense Oligonucleotide for Rational Antibacterial Drug Development
by Lozena A. Otcheva, Martina Traykovska and Robert Penchovsky
Molecules 2025, 30(16), 3425; https://doi.org/10.3390/molecules30163425 - 20 Aug 2025
Viewed by 475
Abstract
Multi-drug resistance in human bacterial pathogens has become a significant challenge for global healthcare this century, mainly due to the widespread misuse of antibiotics worldwide. As a result, millions of people have been affected by multi-drug-resistant bacterial infections. The antibiotic development pipelines cannot [...] Read more.
Multi-drug resistance in human bacterial pathogens has become a significant challenge for global healthcare this century, mainly due to the widespread misuse of antibiotics worldwide. As a result, millions of people have been affected by multi-drug-resistant bacterial infections. The antibiotic development pipelines cannot cope with the need to produce new antibiotics. Therefore, more productive antibiotic development methods must be invented. This paper presents an entirely rational approach for antibacterial drug discovery based on chimeric antisense oligonucleotide targeting (ASO) of the adenylate kinase mRNA in Staphylococcus aureus. The ASO is delivered into the bacteria via the cell-penetrating oligopeptide pVEC. The pVEC-ASO1 exhibits a bactericidal effect against Staphylococcus aureus, with a 50% minimal inhibitory concentration of 500 nM. The pVEC-ASO1 has a 98% survivability rate at the same concentration on cell lines. These findings strongly suggest that this chimeric ASO is a promising antibacterial drug candidate. Moreover, this is the fifth bacterial mRNA we have successfully targeted with pVEC-ASOs, providing further evidence for the efficiency of our approach. In contrast to the previous four targets, riboswitches residing in the 5′-untranslated region, we target the coding part of mRNA found in bacteria. That suggests that our approach may have much broader therapeutic applications. Full article
(This article belongs to the Special Issue Chemical Design and Synthesis of Antimicrobial Drugs)
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17 pages, 2267 KB  
Article
8-Oxoguanine Disrupts G-Quadruplex DNA Stability and Modulates FANCJ AKKQ Peptide Binding
by Laura Campbell, Kaitlin Lowran, Emma Cismas and Colin G. Wu
Molecules 2025, 30(16), 3424; https://doi.org/10.3390/molecules30163424 - 20 Aug 2025
Viewed by 622
Abstract
Guanine-rich nucleic acid sequences can adopt G-quadruplex (G4) structures, which pose barriers to DNA replication and repair. The FANCJ helicase contributes to genome stability by resolving these structures, a function linked to its G4-binding site that features an AKKQ amino acid motif. This [...] Read more.
Guanine-rich nucleic acid sequences can adopt G-quadruplex (G4) structures, which pose barriers to DNA replication and repair. The FANCJ helicase contributes to genome stability by resolving these structures, a function linked to its G4-binding site that features an AKKQ amino acid motif. This site is thought to recognize oxidatively damaged G4, specifically those containing 8-oxoguanine (8oxoG) modifications. We hypothesize that FANCJ AKKQ recognition of 8oxoG-modified G4s (8oxoG4s) depends on the sequence context, the position of the lesion within the G4, and overall structural stability. Using fluorescence spectroscopy, we measured the binding affinities of a FANCJ AKKQ peptide for G4s formed by (GGGT)4, (GGGTT)4, and (TTAGGG)4 sequences. G4 conformation and thermal stability were assessed by circular dichroism spectroscopy. Each sequence was modified to include a single 8oxoG at the first (8oxo1), third (8oxo3), or fifth (8oxo5) guanine position. In potassium chloride (KCl), the most destabilized structures were (GGGT)4 8oxo1, (GGGTT)4 8oxo1, and (TTAGGG)4 8oxo5. In sodium chloride (NaCl), the most destabilized were (GGGT)4 8oxo1, (GGGTT)4 8oxo5, and (TTAGGG)4 8oxo5. FANCJ AKKQ binding affinities varied according to damage position and sequence context, with notable differences for (GGGT)4 in KCl and (TTAGGG)4 in NaCl. These findings support a model in which FANCJ binding to G4 and 8oxoG4 structures is modulated by both the oxidative damage position and the G4 local sequence environment. Full article
(This article belongs to the Section Chemical Biology)
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18 pages, 3369 KB  
Article
Screening of a Combinatorial Library of Triazine-Scaffolded Dipeptide-Mimic Affinity Ligands to Bind Plasmid DNA
by João F. R. Belchior, Gabriel A. Monteiro, D. Miguel Prazeres and M. Ângela Taipa
Molecules 2025, 30(16), 3423; https://doi.org/10.3390/molecules30163423 - 19 Aug 2025
Viewed by 558
Abstract
Plasmid DNA (pDNA) purification plays a key role in the development of vaccines and gene therapies. Affinity chromatography stands out as a promising method for plasmid purification, leveraging a range of biological and synthetic ligands to achieve selectivity. This study investigates the potential [...] Read more.
Plasmid DNA (pDNA) purification plays a key role in the development of vaccines and gene therapies. Affinity chromatography stands out as a promising method for plasmid purification, leveraging a range of biological and synthetic ligands to achieve selectivity. This study investigates the potential of a synthetic ligand library consisting of triazine-based bifunctional compounds designed to mimic the side chains of amino acids that are known to bind nucleic acids. A high-throughput screening method was employed to assess the binding ability of 158 ligands within the library to single-stranded, FITC-labeled homo-oligonucleotides (G and T), each comprising 20 nucleotides, under both hydrophilic and hydrophobic conditions. High-affinity ligands were identified for both T and G oligonucleotides. Follow-up microscale chromatographic screening uncovered some false positives from the initial FITC-based screening, narrowing the selection to 22 ligands for further investigation. In the next phase of the study, the binding affinity of these ligands towards double-stranded oligonucleotides (AT and CG) was assessed. Ligand 1/2, a mimic of Ala-Lys or Gly-Lys, and ligand 2/3, a mimic of Lys-Tyr, were chosen as initial candidates for evaluating plasmid DNA purification from an Escherichia coli crude extract. The results obtained with 0.4 M ammonium sulfate in 20 mM Tris-HCl (pH 8.0) as the binding buffer were similar to those observed when purifying plasmid DNA from E. coli clarified lysates by hydrophobic interaction chromatography. The affinity resins retained RNA, while the less hydrophobic plasmid DNA was excluded in the initial fractions. Future research will be directed towards exploring the potential of the most promising ligands to separate pDNA isoforms. Full article
(This article belongs to the Section Chemical Biology)
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20 pages, 2915 KB  
Article
Cytotoxic Peptidic Metabolites Isolated from the Soil-Derived Fungus Trichoderma atroviride
by Jun Gu Kim, Jae Sang Han, Dahyeon Lee, Mi Kyeong Lee, Bang Yeon Hwang and Jin Woo Lee
Molecules 2025, 30(16), 3422; https://doi.org/10.3390/molecules30163422 - 19 Aug 2025
Viewed by 534
Abstract
Twelve undescribed peptidic compounds, bukhansantaibols A–K (1–10) and bukhansantaibals A–B (11–12), were isolated from the soil fungus Trichoderma atroviride through LC-MS and bioactivity-guided purification. Their structures were elucidated by the analysis of 1D and 2D [...] Read more.
Twelve undescribed peptidic compounds, bukhansantaibols A–K (1–10) and bukhansantaibals A–B (11–12), were isolated from the soil fungus Trichoderma atroviride through LC-MS and bioactivity-guided purification. Their structures were elucidated by the analysis of 1D and 2D NMR spectra, HRESIMS, and acid hydrolysis using modified Marfey’s method. All compounds were evaluated for their cytotoxic activity against HCT-8 (colon cancer) and SK-OV-3 (ovarian cancer) cells. Among them, compounds 1–5 exhibited significant inhibitory effects, with IC50 values ranging from 2.1 to 19.6 μM. Full article
(This article belongs to the Special Issue Discovery of Microbial Natural Products)
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31 pages, 5694 KB  
Article
DFT Calculations of Structure and IR Spectra of M@C60 and M2@C60 Endofullerenes (M=Sc and Y)
by Alexey V. Krisilov, Igor V. Nechaev, Vladislav E. Chernov and Gie Eli Kallu
Molecules 2025, 30(16), 3421; https://doi.org/10.3390/molecules30163421 - 19 Aug 2025
Viewed by 479
Abstract
The endohedral metallofullerenes with a rare-earth metal encapsulated into the carbon cage are nanoparticles with potentially wide applications. We present the results of our quantum-chemical modelling of Sc@C60, Y@C60 and Sc2@C60, Y2 [...] Read more.
The endohedral metallofullerenes with a rare-earth metal encapsulated into the carbon cage are nanoparticles with potentially wide applications. We present the results of our quantum-chemical modelling of Sc@C60, Y@C60 and Sc2@C60, Y2@C60 endofullerenes and calculate their structures and vibrational spectra. Our calculations show that the encapsulation of an additional metal atom inside the carbon cage significantly changes the vibrational spectrum of endofullerene. The most significant changes in the far-IR (below 600 cm−1) spectra are due to the metal–carbon cage vibration modes. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy and Imaging for Chemical Application)
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16 pages, 7359 KB  
Article
Upcycling of Waste PVC into CaCO3/KOH-Modified Porous Carbon for Supercapacitor Applications
by Wenbo Cai, Le Liu, Peng Zhang and Zhidan Lin
Molecules 2025, 30(16), 3420; https://doi.org/10.3390/molecules30163420 - 19 Aug 2025
Viewed by 464
Abstract
This study introduces a green method for converting waste polyvinyl chloride (PVC) into hierarchical porous carbon materials. By using CaCO3 pre-activation to capture HCl and form meso/macroporous frameworks, followed by KOH activation to tune microporosity, high-surface-area porous carbon was successfully produced. The [...] Read more.
This study introduces a green method for converting waste polyvinyl chloride (PVC) into hierarchical porous carbon materials. By using CaCO3 pre-activation to capture HCl and form meso/macroporous frameworks, followed by KOH activation to tune microporosity, high-surface-area porous carbon was successfully produced. The effects of KOH loading ratios (C-PVC:KOH = 1:1 to 1:3) on the primary activated carbon material were systematically investigated. It was found that a ratio of 1:2 (C-KOH-2) yielded optimal material properties, with a specific surface area of 1729 m2 g−1 and an oxygen doping content of 7.37%. Electrochemical measurements revealed that C-KOH-2 exhibited a high specific capacitance of 360.4 F g−1 at 1 A g−1, retaining 72.1% of its capacitance at 10 A g−1. The symmetric supercapacitors achieved an energy density of 9.9 Wh kg−1 at 125 W kg−1, with 93.12% capacitance retention over 5000 cycles. This dual-purpose approach enables the upcycling of PVC waste while promoting the development of high-performance electrodes. Full article
(This article belongs to the Special Issue Energy Storage Materials: Synthesis and Application)
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