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ECSOC-26

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: 30 June 2024 | Viewed by 27504

Special Issue Editor

Dr. Julio A. Seijas Vázquez

E-Mail Website
Guest Editor
Departamento de Química Orgánica, Universidad de Santiago de Compostela, Facultad de Ciencias-Campus de Lugo, Alfonso X el Sabio, 27002 Lugo, Spain
Interests: synthesis of compounds with biologic activity; synthesis of compounds with interest for agro-food field; solation, structural determination and synthesis of natural products; microwave organic reactions enhancement
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Special Issue Information

Dear Colleagues,

Electronic conferences on synthetic organic chemistry (ECSOC) are a series of conferences carried out through the Internet since 1997, an original initiative by MDPI, and later consolidated with the contribution of the University of Santiago de Compostela (Spain). At present, it constitutes the first and oldest electronic conference in the world. It maintains its character of free participation, with contributions considered including preliminary reports on edge achievements, and registration as a distinctive standard of the worldwide web open access character.

The conference covers different sections of organic synthesis:

  •     General organic synthesis;
  •     Bioorganic, medicinal, and natural products chemistry;
  •     Microwave-assisted synthesis;
  •     Polymer and supramolecular chemistry;
  •     Computational chemistry.

For more information on the 26th International Electronic Conference on Synthetic Organic Chemistry (ECSOC-26), please go to: https://sciforum.net/event/ecsoc-26

Dr. Julio A. Seijas Vázquez
Guest Editor

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Research

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15 pages, 4190 KiB  
Article
Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation
by Mateusz Gosecki, Malgorzata Urbaniak, Nuno Martinho, Monika Gosecka and Mire Zloh
Molecules 2023, 28(21), 7308; https://doi.org/10.3390/molecules28217308 - 28 Oct 2023
Viewed by 919
Abstract
Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer–drug interactions. Molecular dynamics (MD) simulations can provide insights into polymer–drug interactions for designing delivery systems, but mimicking formulation processes such [...] Read more.
Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer–drug interactions. Molecular dynamics (MD) simulations can provide insights into polymer–drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The simulated drying protocol was critical for elucidating drug encapsulation and binding mechanisms. Experimentally, two polymers were synthesized and shown to encapsulate clotrimazole with up to 83% efficiency, guided by interactions with the hydrophobic core observed in simulations. In contrast, tinidazole is associated with surface regions, indicating capacity differences between drug types. Overall, this work highlights MD simulation of the drying process as an important tool for predicting drug–polymer complex behaviour. The modelled formulation protocol enabled high encapsulation efficiency and opened possibilities for the design of delivery systems based on computationally derived binding mechanisms. This demonstrates a computational–experimental approach where simulated drying was integral to elucidating interactions and developing optimized complexes, emphasizing the value of molecular modelling for the development of drug delivery formulations. Full article
(This article belongs to the Special Issue ECSOC-26)
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15 pages, 2149 KiB  
Article
New Amino Acid-Based Thiosemicarbazones and Hydrazones: Synthesis and Evaluation as Fluorimetric Chemosensors in Aqueous Mixtures
by Cátia I. C. Esteves, Maria Manuela M. Raposo and Susana P. G. Costa
Molecules 2023, 28(21), 7256; https://doi.org/10.3390/molecules28217256 - 25 Oct 2023
Viewed by 759
Abstract
Bearing in mind the interest in the development and application of amino acids/peptides as bioinspired systems for sensing, a series of new phenylalanine derivatives bearing thiosemicarbazone and hydrazone units at the side chain were synthesised and evaluated as fluorimetric chemosensors for ions. Thiosemicarbazone [...] Read more.
Bearing in mind the interest in the development and application of amino acids/peptides as bioinspired systems for sensing, a series of new phenylalanine derivatives bearing thiosemicarbazone and hydrazone units at the side chain were synthesised and evaluated as fluorimetric chemosensors for ions. Thiosemicarbazone and hydrazone moieties were chosen because they are considered both proton-donor and proton-acceptor, which is an interesting feature in the design of chemosensors. The obtained compounds were tested for the recognition of organic and inorganic anions (such as AcO−, F−, Cl−, Br−, I−, ClO4−, CN−, NO3−, BzO−, OH−, H2PO4− and HSO4−) and of alkaline, alkaline-earth, and transition metal cations, (such as Na+, K+, Cs+, Ag+, Cu+, Cu2+, Ca2+, Cd2+, Co2+, Pb2+, Pd2+, Ni2+, Hg2+, Zn2+, Fe2+, Fe3+ and Cr3+) in acetonitrile and its aqueous mixtures in varying ratios via spectrofluorimetric titrations. The results indicate that there is a strong interaction via the donor N, O and S atoms at the side chain of the various phenylalanines, with higher sensitivity for Cu2+, Fe3+ and F− in a 1:2 ligand-ion stoichiometry. The photophysical and metal ion-sensing properties of these phenylalanines suggest that they might be suitable for incorporation into peptide chemosensory frameworks. Full article
(This article belongs to the Special Issue ECSOC-26)
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15 pages, 4455 KiB  
Article
Synthesis and Self-Assembling Properties of Carbohydrate- and Diarylethene-Based Photoswitchable Molecular Gelators
by Pramod Aryal, Joedian Morris, Surya B. Adhikari, Jonathan Bietsch and Guijun Wang
Molecules 2023, 28(17), 6228; https://doi.org/10.3390/molecules28176228 - 24 Aug 2023
Viewed by 936
Abstract
Carbohydrate-based low-molecular-weight gelators are interesting new materials with many potential applications. These compounds can be designed to include multiple stimuli-responsive functional groups. In this study, we designed and synthesized several chemically responsive bola-glycolipids and dimeric carbohydrate- and diarylethene-based photoswitchable derivatives. The dimeric glycolipids [...] Read more.
Carbohydrate-based low-molecular-weight gelators are interesting new materials with many potential applications. These compounds can be designed to include multiple stimuli-responsive functional groups. In this study, we designed and synthesized several chemically responsive bola-glycolipids and dimeric carbohydrate- and diarylethene-based photoswitchable derivatives. The dimeric glycolipids formed stable gels in a variety of solvent systems. The best performing gelators in this series contained decanedioic and dithienylethene (DTE) spacers, which formed gels in eight and nine of the tested solvents, respectively. The two new DTE-containing esters possessed interesting photoswitching properties and DTE derivative 7 was found to have versatile gelation properties in many solvents, including DMSO solutions at low concentrations. The gels formed by these compounds were stable under acidic conditions and tended to hydrolyze under basic conditions. Several gels were used to absorb rhodamine B and Toluidine blue from aqueous solutions. In this study, we demonstrated the rational design of molecular gelators which incorporated photoresponsive and pH responsive functions, leading to the discovery of multiple effective stimuli-responsive gelators. Full article
(This article belongs to the Special Issue ECSOC-26)
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13 pages, 3153 KiB  
Article
Assembling a Cinnamyl Pharmacophore in the C3-Position of Substituted Isatins via Microwave-Assisted Synthesis: Development of a New Class of Monoamine Oxidase-B Inhibitors for the Treatment of Parkinson’s Disease
by Amritha Manoharan, Jong Min Oh, Feba Benny, Sunil Kumar, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Mohamed E. Shaker, Mohamed El-Sherbiny, Hailah M. Almohaimeed, Prashant Gahtori, Hoon Kim and Bijo Mathew
Molecules 2023, 28(16), 6167; https://doi.org/10.3390/molecules28166167 - 21 Aug 2023
Cited by 1 | Viewed by 1056
Abstract
Monoamine oxidase (MAO, EC 1.4.3.4) is responsible for the oxidative breakdown of both endogenous and exogenous amines and exists in MAO-A and MAO-B isomers. Eighteen indole-based phenylallylidene derivatives were synthesized via nucleophilic addition reactions comprising three sub-series, IHC, IHMC, and IHNC [...] Read more.
Monoamine oxidase (MAO, EC 1.4.3.4) is responsible for the oxidative breakdown of both endogenous and exogenous amines and exists in MAO-A and MAO-B isomers. Eighteen indole-based phenylallylidene derivatives were synthesized via nucleophilic addition reactions comprising three sub-series, IHC, IHMC, and IHNC, and were developed and examined for their ability to inhibit MAO. Among them, compound IHC3 showed a strong MAO-B inhibitory effect with an IC50 (half-maximal inhibitory concentration) value of 1.672 μM, followed by IHC2 (IC50 = 16.934 μM). Additionally, IHC3 showed the highest selectivity index (SI) value of >23.92. The effectiveness of IHC3 was lower than the reference pargyline (0.14 μM); however, the SI value was higher than pargyline (17.16). Structurally, the IHC (-H in the B-ring) sub-series exhibited relatively stronger MAO-B inhibition than the others. In the IHC series, IHC3 (-F in the A-ring) exhibited stronger MAO-B suppression than the other substituted derivatives in the order -F > -Br > -Cl > -OCH3, -CH3, and -H at the 2-position in the A-ring. In the reversibility and enzyme kinetics experiments, IHC3 was a reversible inhibitor with a Ki value of 0.51 ± 0.15 μM for MAO-B. Further, it was observed that IHC3 greatly decreased the cell death caused by rotenone in SH-SY5Y neuroblastoma cells. A molecular docking study of the lead molecule was also performed to determine hypothetical interactions in the enzyme-binding cavity. These findings suggest that IHC3 is a strong, specific, and reversible MAO-B inhibitor that can be used to treat neurological diseases. Full article
(This article belongs to the Special Issue ECSOC-26)
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12 pages, 2457 KiB  
Article
Triphenylamine-Containing Benzoic Acids: Synthesis, Liquid Crystalline and Redox Properties
by Beatriz Feringán, Alejandro Martínez-Bueno, Teresa Sierra and Raquel Giménez
Molecules 2023, 28(7), 2887; https://doi.org/10.3390/molecules28072887 - 23 Mar 2023
Viewed by 1160
Abstract
The synthesis, characterization and liquid crystalline and electrochemical properties of novel triarylamines, in which the triphenylamine platform is non-symmetrically modified with a 4-(6-oxyhexyloxy)benzoic acid group, are reported. Compounds show columnar liquid crystalline behavior, as confirmed through the use of polarized optical microscopy, differential [...] Read more.
The synthesis, characterization and liquid crystalline and electrochemical properties of novel triarylamines, in which the triphenylamine platform is non-symmetrically modified with a 4-(6-oxyhexyloxy)benzoic acid group, are reported. Compounds show columnar liquid crystalline behavior, as confirmed through the use of polarized optical microscopy, differential scanning calorimetry and X-ray diffraction. Electrochemical properties were measured using cyclic voltammperometry, obtaining low oxidation potentials and HOMO values that were optimum for consideration as organic semiconductors in hole transport layers. In addition, the photoredox activity of one of these derivatives in dichloromethane was studied under light irradiation. A photooxidation/assembly process under white light irradiation occurs without the assistance of hydrogen bonding amide functional groups. Full article
(This article belongs to the Special Issue ECSOC-26)
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18 pages, 3184 KiB  
Article
Computational Design, Synthesis, and Biophysical Evaluation of β-Amido Boronic Acids as SARS-CoV-2 Mpro Inhibitors
by Enrico M. A. Fassi, Marco Manenti, Andrea Citarella, Michele Dei Cas, Sara Casati, Nicola Micale, Tanja Schirmeister, Gabriella Roda, Alessandra Silvani and Giovanni Grazioso
Molecules 2023, 28(5), 2356; https://doi.org/10.3390/molecules28052356 - 03 Mar 2023
Cited by 3 | Viewed by 1728
Abstract
The COVID-19 pandemic has given a strong impetus to the search for antivirals active on SARS-associated coronaviruses. Over these years, numerous vaccines have been developed and many of these are effective and clinically available. Similarly, small molecules and monoclonal antibodies have also been [...] Read more.
The COVID-19 pandemic has given a strong impetus to the search for antivirals active on SARS-associated coronaviruses. Over these years, numerous vaccines have been developed and many of these are effective and clinically available. Similarly, small molecules and monoclonal antibodies have also been approved by the FDA and EMA for the treatment of SARS-CoV-2 infection in patients who could develop the severe form of COVID-19. Among the available therapeutic tools, the small molecule nirmatrelvir was approved in 2021. It is a drug capable of binding to the Mpro protease, an enzyme encoded by the viral genome and essential for viral intracellular replication. In this work, by virtual screening of a focused library of β-amido boronic acids, we have designed and synthesized a focused library of compounds. All of them were biophysically tested by microscale thermophoresis, attaining encouraging results. Moreover, they also displayed Mpro protease inhibitory activity, as demonstrated by performing enzymatic assays. We are confident that this study will pave the way for the design of new drugs potentially useful for the treatment of SARS-CoV-2 viral infection. Full article
(This article belongs to the Special Issue ECSOC-26)
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13 pages, 1997 KiB  
Article
Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis
by Alessandro Nicola Nardi, Alessio Olivieri, Andrea Amadei, Riccardo Salvio and Marco D’Abramo
Molecules 2023, 28(5), 2152; https://doi.org/10.3390/molecules28052152 - 24 Feb 2023
Cited by 2 | Viewed by 1234
Abstract
(1) Background: the theoretical modelling of reactions occurring in liquid phase is a research line of primary importance both in theoretical–computational chemistry and in the context of organic and biological chemistry. Here we present the modelling of the kinetics of the hydroxide-promoted hydrolysis [...] Read more.
(1) Background: the theoretical modelling of reactions occurring in liquid phase is a research line of primary importance both in theoretical–computational chemistry and in the context of organic and biological chemistry. Here we present the modelling of the kinetics of the hydroxide-promoted hydrolysis of phosphoric diesters. (2) Method: the theoretical–computational procedure involves a hybrid quantum/classical approach based on the perturbed matrix method (PMM) in conjunction with molecular mechanics. (3) Results: the presented study reproduces the experimental data both in the rate constants and in the mechanistic aspects (C–O bond vs. O–P bond reactivity). The study suggests that the basic hydrolysis of phosphodiesters occurs through a concerted ANDN mechanism, with no formation of penta-coordinated species as reaction intermediates. (4) Conclusions: the presented approach, despite the approximations, is potentially applicable to a large number of bimolecular transformations in solution and therefore leads the way to a fast and general method to predict the rate constants and reactivities/selectivities in complex environments. Full article
(This article belongs to the Special Issue ECSOC-26)
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15 pages, 3389 KiB  
Article
Importance of the 2,6-Difluorobenzamide Motif for FtsZ Allosteric Inhibition: Insights from Conformational Analysis, Molecular Docking and Structural Modifications
by Thibaut Barbier, Oana Dumitrescu, Gérard Lina, Yves Queneau and Laurent Soulère
Molecules 2023, 28(5), 2055; https://doi.org/10.3390/molecules28052055 - 22 Feb 2023
Cited by 1 | Viewed by 1802
Abstract
A conformational analysis and molecular docking study comparing 2,6-difluoro-3-methoxybenzamide (DFMBA) with 3-methoxybenzamide (3-MBA) has been undertaken for investigating the known increase of FtsZ inhibition related anti S. aureus activity due to fluorination. For the isolated molecules, the calculations reveal that the presence of [...] Read more.
A conformational analysis and molecular docking study comparing 2,6-difluoro-3-methoxybenzamide (DFMBA) with 3-methoxybenzamide (3-MBA) has been undertaken for investigating the known increase of FtsZ inhibition related anti S. aureus activity due to fluorination. For the isolated molecules, the calculations reveal that the presence of the fluorine atoms in DFMBA is responsible for its non-planarity, with a dihedral angle of -27° between the carboxamide and the aromatic ring. When interacting with the protein, the fluorinated ligand can thus more easily adopt the non-planar conformation found in reported co-crystallized complexes with FtsZ, than the non-fluorinated one. Molecular docking studies of the favored non-planar conformation of 2,6-difluoro-3-methoxybenzamide highlights the strong hydrophobic interactions between the difluoroaromatic ring and several key residues of the allosteric pocket, precisely between the 2-fluoro substituent and residues Val203 and Val297 and between the 6-fluoro group and the residues Asn263. The docking simulation in the allosteric binding site also confirms the critical importance of the hydrogen bonds between the carboxamide group with the residues Val207, Leu209 and Asn263. Changing the carboxamide functional group of 3-alkyloxybenzamide and 3-alkyloxy-2,6-difluorobenzamide to a benzohydroxamic acid or benzohydrazide led to inactive compounds, confirming the importance of the carboxamide group. Full article
(This article belongs to the Special Issue ECSOC-26)
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18 pages, 2833 KiB  
Article
The Effects of Iron on In Silico Simulated Abiotic Reaction Networks
by Sahil Rajiv Shahi and H. James Cleaves II
Molecules 2022, 27(24), 8870; https://doi.org/10.3390/molecules27248870 - 13 Dec 2022
Viewed by 1324
Abstract
Iron is one of the most abundant elements in the Universe and Earth’s surfaces, and undergoes a redox change of approximately 0.77 mV in changing between its +2 and +3 states. Many contemporary terrestrial organisms are deeply connected to inorganic geochemistry via exploitation [...] Read more.
Iron is one of the most abundant elements in the Universe and Earth’s surfaces, and undergoes a redox change of approximately 0.77 mV in changing between its +2 and +3 states. Many contemporary terrestrial organisms are deeply connected to inorganic geochemistry via exploitation of this redox change, and iron redox reactions and catalysis are known to cause significant changes in the course of complex abiotic reactions. These observations point to the question of whether iron may have steered prebiotic chemistry during the emergence of life. Using kinetically naive in silico reaction modeling we explored the potential effects of iron ions on complex reaction networks of prebiotic interest, namely the formose reaction, the complexifying degradation reaction of pyruvic acid in water, glucose degradation, and the Maillard reaction. We find that iron ions produce significant changes in the connectivity of various known diversity-generating reaction networks of proposed prebiotic significance, generally significantly diversifying novel molecular products by ~20%, but also adding the potential for kinetic effects that could allow iron to steer prebiotic chemistry in marked ways. Full article
(This article belongs to the Special Issue ECSOC-26)
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9 pages, 723 KiB  
Article
Choline Chloride-Based Deep Eutectic Solvents as Green Effective Medium for Quaternization Reactions
by Valentina Bušić, Maja Molnar, Vice Tomičić, Dalia Božanović, Igor Jerković and Dajana Gašo-Sokač
Molecules 2022, 27(21), 7429; https://doi.org/10.3390/molecules27217429 - 01 Nov 2022
Cited by 6 | Viewed by 2060
Abstract
The Menshutkin reaction represents the alkylation of tertiary amines by alkyl halide where the reactants are neutral and the products, quaternary ammonium salts, are two ions with opposite signs. The most commonly used organic solvents in quaternization reactions are volatile organic solvents (VOSs), [...] Read more.
The Menshutkin reaction represents the alkylation of tertiary amines by alkyl halide where the reactants are neutral and the products, quaternary ammonium salts, are two ions with opposite signs. The most commonly used organic solvents in quaternization reactions are volatile organic solvents (VOSs), namely acetone, anhydrous benzene, dry dichloromethane (DCM), dimethylformamide (DMF) and acetonitrile (ACN). The purpose of this work was to examine eutectic solvents as a “greener” alternative to conventional solvents so that quaternization reactions take place in accordance with the principles of green chemistry. Herein, sixteen eutectic solvents were used as replacements for volatile organic ones in quaternization reactions of isonicotinamide with substituted phenacyl bromides. The reactions were carried out at 80 °C by three synthetic approaches: conventional (4–6 h), microwave (20 min) and ultrasound (3 h). Microwave-assisted organic reactions produced the highest yields, where in several reactions, the yield was almost quantitative. The most suitable eutectic solvents were based on choline chloride (ChCl) as the hydrogen bond acceptor (HBA) and glycerol, oxalic or levulinic acid as hydrogen bond donors (HBDs). The benefits of these three deep eutectic solvents (DESs) as a medium for quaternization reactions are the simplicity of their preparation for large-scale production, with inexpensive, available and nontoxic starting materials, as well as their biodegradability. Full article
(This article belongs to the Special Issue ECSOC-26)
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14 pages, 1998 KiB  
Article
Effect of Sonication on Microwave Inactivation Kinetics of Enterococcus faecalis in Dairy Effluent
by Ourdia-Nouara Kernou, Amine Belbahi, Yasmine Sahraoui, Kenza Bedjaoui, Kamelia Kerdouche, Akila Amir, Farid Dahmoune, Khodir Madani and Patricia Rijo
Molecules 2022, 27(21), 7422; https://doi.org/10.3390/molecules27217422 - 01 Nov 2022
Cited by 2 | Viewed by 1362
Abstract
The aim of this study is to inactivate Enterococcus faecalis ATCC 29212 present in dairy wastewater effluent using microwave (MW) waves and/or ultrasound waves (US). The ultrasonic bath treatment (35 kHz) had no significant effect on the reduction of the survival rate (predominant [...] Read more.
The aim of this study is to inactivate Enterococcus faecalis ATCC 29212 present in dairy wastewater effluent using microwave (MW) waves and/or ultrasound waves (US). The ultrasonic bath treatment (35 kHz) had no significant effect on the reduction of the survival rate (predominant declumping effect). At 650 W of microwave treatment, the total destruction was completed at 75 s, while at 350 W a 3 log reduction was achieved. The Weibull model was fitted to the survival curves to describe the inactivation kinetics, and the effect of the combined microwave-ultrasound treatments was evaluated. The scaling parameter α that was estimated from the inactivation kinetics for the microwaves combined with the ultrasound waves in pre-treatment was found to be lower than the scaling parameters obtained in post-treatment, which were in turn lower than those estimated for microwaves or ultrasound waves alone. The use of the ultrasound waves in pre-treatment was more effective than in post-treatment; a total reduction was achieved using a combination of US (30 min) followed by MW (650 W) with α = 28.3 s, while 4.0 log was obtained by reversing all processes with α = 34.5 s. The results from the protein assays indicate that the bacterial wall was damaged and that holes were formed from which protein leakage occurred. Full article
(This article belongs to the Special Issue ECSOC-26)
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15 pages, 3965 KiB  
Article
Synthesis of Novel Diketopyrrolopyrrole-Rhodamine Conjugates and Their Ability for Sensing Cu2+ and Li+
by Carla Queirós, Vítor A. S. Almodôvar, Fábio Martins, Andreia Leite, Augusto C. Tomé and Ana M. G. Silva
Molecules 2022, 27(21), 7219; https://doi.org/10.3390/molecules27217219 - 25 Oct 2022
Cited by 6 | Viewed by 1196
Abstract
The search for accurate and sensitive methods to detect chemical substances, namely cations and anions, is urgent and widely sought due to the enormous impact that some of these chemical species have on human health and on the environment. Here, we present a [...] Read more.
The search for accurate and sensitive methods to detect chemical substances, namely cations and anions, is urgent and widely sought due to the enormous impact that some of these chemical species have on human health and on the environment. Here, we present a new platform for the efficient sensing of Cu2+ and Li+ cations. For this purpose, two novel photoactive diketopyrrolopyrrole-rhodamine conjugates were synthesized through the condensation of a diketopyrrolopyrrole dicarbaldehyde with rhodamine B hydrazide. The resulting chemosensors 1 and 2, bearing one or two rhodamine hydrazide moieties, respectively, were characterized by 1H and 13C NMR and high-resolution mass spectrometry, and their photophysical and ion-responsive behaviours were investigated via absorption and fluorescence measurements. Chemosensors 1 and 2 displayed a rapid colorimetric response upon the addition of Cu2+, with a remarkable increase in the absorbance and fluorescence intensities. The addition of other metal ions caused no significant effects. Moreover, the resulting chemosensor-Cu2+ complexes revealed to be good probes for the sensing of Li+ with reversibility and low detection limits. The recognition ability of the new chemosensors was investigated by absorption and fluorescence titrations and competitive studies. Full article
(This article belongs to the Special Issue ECSOC-26)
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17 pages, 3561 KiB  
Article
Structural Variations in the Central Heterocyclic Scaffold of Tripartite 2,6-Difluorobenzamides: Influence on Their Antibacterial Activity against MDR Staphylococcus aureus
by Thibaut Barbier, Cédric Badiou, Floriane Davy, Yves Queneau, Oana Dumitrescu, Gérard Lina and Laurent Soulère
Molecules 2022, 27(19), 6619; https://doi.org/10.3390/molecules27196619 - 05 Oct 2022
Cited by 2 | Viewed by 1346
Abstract
Five series of heterocyclic tripartite 2,6-difluorobenzamides, namely 1,2,3-triazoles, 1,2,4- and 1,3,4-oxadiazoles, analogs of reported model anti-staphylococcal compounds, were prepared. The purpose was to investigate the influence of the nature of the heterocyclic central scaffold on the biological activity against three strains of S. [...] Read more.
Five series of heterocyclic tripartite 2,6-difluorobenzamides, namely 1,2,3-triazoles, 1,2,4- and 1,3,4-oxadiazoles, analogs of reported model anti-staphylococcal compounds, were prepared. The purpose was to investigate the influence of the nature of the heterocyclic central scaffold on the biological activity against three strains of S. aureus, including two drug-resistant ones. Among the 15 compounds of the new collection, a 3-(4-tert-butylphenyl)-1,2,4-oxadiazole linked via a methylene group with a 2,6-difluorobenzamide moiety (II.c) exhibited a minimal inhibitory concentration between 0.5 and 1 µg/mL according to the strain. Subsequent studies on II.c demonstrated no human cytotoxicity, while targeting the bacterial divisome. Full article
(This article belongs to the Special Issue ECSOC-26)
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8 pages, 1508 KiB  
Article
Piezo-Responsive Hydrogen-Bonded Frameworks Based on Vanillin-Barbiturate Conjugates
by Anna S. Nebalueva, Alexandra A. Timralieva, Roman V. Sadovnichii, Alexander S. Novikov, Mikhail V. Zhukov, Aleksandr S. Aglikov, Anton A. Muravev, Tatiana V. Sviridova, Vadim P. Boyarskiy, Andrei L. Kholkin and Ekaterina V. Skorb
Molecules 2022, 27(17), 5659; https://doi.org/10.3390/molecules27175659 - 02 Sep 2022
Cited by 1 | Viewed by 1883
Abstract
A concept of piezo-responsive hydrogen-bonded π-π-stacked organic frameworks made from Knoevenagel-condensed vanillin–barbiturate conjugates was proposed. Replacement of the substituent at the ether oxygen atom of the vanillin moiety from methyl (compound 3a) to ethyl (compound 3b) changed the appearance of the [...] Read more.
A concept of piezo-responsive hydrogen-bonded π-π-stacked organic frameworks made from Knoevenagel-condensed vanillin–barbiturate conjugates was proposed. Replacement of the substituent at the ether oxygen atom of the vanillin moiety from methyl (compound 3a) to ethyl (compound 3b) changed the appearance of the products from rigid rods to porous structures according to optical microscopy and scanning electron microscopy (SEM), and led to a decrease in the degree of crystallinity of corresponding powders according to X-ray diffractometry (XRD). Quantum chemical calculations of possible dimer models of vanillin–barbiturate conjugates using density functional theory (DFT) revealed that π-π stacking between aryl rings of the vanillin moiety stabilized the dimer to a greater extent than hydrogen bonding between carbonyl oxygen atoms and amide hydrogen atoms. According to piezoresponse force microscopy (PFM), there was a notable decrease in the vertical piezo-coefficient upon transition from rigid rods of compound 3a to irregular-shaped aggregates of compound 3b (average values of d33 coefficient corresponded to 2.74 ± 0.54 pm/V and 0.57 ± 0.11 pm/V), which is comparable to that of lithium niobate (d33 coefficient was 7 pm/V). Full article
(This article belongs to the Special Issue ECSOC-26)
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25 pages, 4701 KiB  
Review
Biosynthesis of Nanoparticles from Various Biological Sources and Its Biomedical Applications
by Gopalu Karunakaran, Kattakgoundar Govindaraj Sudha, Saheb Ali and Eun-Bum Cho
Molecules 2023, 28(11), 4527; https://doi.org/10.3390/molecules28114527 - 02 Jun 2023
Cited by 13 | Viewed by 4156
Abstract
In the last few decades, the broad scope of nanomedicine has played an important role in the global healthcare industry. Biological acquisition methods to obtain nanoparticles (NPs) offer a low-cost, non-toxic, and environmentally friendly approach. This review shows recent data about several methods [...] Read more.
In the last few decades, the broad scope of nanomedicine has played an important role in the global healthcare industry. Biological acquisition methods to obtain nanoparticles (NPs) offer a low-cost, non-toxic, and environmentally friendly approach. This review shows recent data about several methods for procuring nanoparticles and an exhaustive elucidation of biological agents such as plants, algae, bacteria, fungi, actinomycete, and yeast. When compared to the physical, chemical, and biological approaches for obtaining nanoparticles, the biological approach has significant advantages such as non-toxicity and environmental friendliness, which support their significant use in therapeutic applications. The bio-mediated, procured nanoparticles not only help researchers but also manipulate particles to provide health and safety. In addition, we examined the significant biomedical applications of nanoparticles, such as antibacterial, antifungal, antiviral, anti-inflammatory, antidiabetic, antioxidant, and other medical applications. This review highlights the findings of current research on the bio-mediated acquisition of novel NPs and scrutinizes the various methods proposed to describe them. The bio-mediated synthesis of NPs from plant extracts has several advantages, including bioavailability, environmental friendliness, and low cost. Researchers have sequenced the analysis of the biochemical mechanisms and enzyme reactions of bio-mediated acquisition as well as the determination of the bioactive compounds mediated by nanoparticle acquisition. This review is primarily concerned with collating research from researchers from a variety of disciplines that frequently provides new clarifications to serious problems. Full article
(This article belongs to the Special Issue ECSOC-26)
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19 pages, 2204 KiB  
Review
Novel Microwave-Assisted Synthesis of COFs: 2020–2022
by Cristina Rodríguez-Carríllo, Miriam Benítez, Jamal El Haskouri, Pedro Amorós and Jose V. Ros-Lis
Molecules 2023, 28(7), 3112; https://doi.org/10.3390/molecules28073112 - 30 Mar 2023
Cited by 7 | Viewed by 2924
Abstract
Covalent organic frameworks (COFs) have emerged as a new type of crystalline porous polymers of great interest. However, their preparation requires long reaction times. Microwave-assisted synthesis (MAS) offers an interesting approach to increasing the reaction rate of chemical processes. Thus, microwaves can be [...] Read more.
Covalent organic frameworks (COFs) have emerged as a new type of crystalline porous polymers of great interest. However, their preparation requires long reaction times. Microwave-assisted synthesis (MAS) offers an interesting approach to increasing the reaction rate of chemical processes. Thus, microwaves can be a key tool for the fast and scalable synthesis of COFs. Since our previous review on the topic, the preparation of COFs with microwaves has been evolving. Herein, we present a compilation of COFs studies and experiments published in the last three years on the synthesis of COFs using microwave-assisted synthesis as a source of energy. The articles include imine, triazine, and other 2D COFs synthesized using MAS. The 3D COFs have also been compiled. The chemical structure of the monomers and the COFs and their main parameters of synthesis and application are summarized for each article. Full article
(This article belongs to the Special Issue ECSOC-26)
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