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Molecules
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The Design, Synthesis, and Biological Activity of New Drug Candidates
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The Design, Synthesis, and Biological Activity of New Drug Candidates

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

Deadline for manuscript submissions: 30 June 2024 | Viewed by 3947

Special Issue Editors

Dr. Carolina S. Marques

E-Mail Website
Guest Editor
LAQV-REQUIMTE, Institute for Research and Advanced Studies, University of Évora, Rua Romão Ramalho, 59, 7000-641 Évora, Portugal
Interests: organic synthesis; ionic liquids; green chemistry; pharmaceutics and pharmaceutical technology; ligand; catalysis; toxicology
Dr. Pedro Brandão

E-Mail Website
Guest Editor
1. Egas Moniz Interdisciplinary Research Center (CiiEM), Egas Moniz School of Health and Science, Quinta da Granja, 2829-511 Monte da Caparica, Portugal
2. iBB–Institute for Bioengineering and Biosciences and Associate Laboratory i4HB—Institute for Health and Bioeconomy, Instituto Superior Técnico, University of Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal
3. CQC-IMS, Department of Chemistry, University of Coimbra, Rua Larga, 3004-535 Coimbra, Portugal
Interests: drug delivery; drug discovery; medicinal chemistry; biomaterials; sustainability; multicomponent reactions
Special Issues, Collections and Topics in MDPI journals
Dr. Anthony J. Burke

E-Mail Website
Guest Editor
Faculty of Pharmacy, University of Coimbra, Calçada Martim de Freitas, 3000-456 Coimbra, Portugal
Interests: organic synthesis; synthesis; polymers; synthetic organic chemistry; synthetic chemistry; medicinal and pharmaceutical chemistry; heterocyclic chemistry; antimicrobials; organic chemistry synthesis; biomaterials

Special Issue Information

Dear Colleagues,

Over the last decades, tremendous efforts have been made by the scientific community to transform the world to a better place.  Ending poverty and hunger, protecting the planet from degradation and ensuring healthier lives are the main long-term goals.  In particular, through drug discovery and development, researchers are committed to fight against complex and mortal diseases, study their physiopathology and intervene in the discovery of new therapeutic options, or the best practices to provide patients longer (and better) lives, while focusing on the sustainability of these approaches, decreasing the impact on resources, and simultaneously decreasing the socioeconomic burden of diseases.

The design and synthesis of new bioactive molecules, as well as new approaches to attain well-known active pharmaceutical ingredients (APIs) and natural products, while promoting sustainability, continue to be contemporary challenges, growing with the emergence to cure or ameliorate complex diseases and downplay drug resistance.

This Special Issue intends to emphasize updated contributions in the design, synthesis and application of bioactive compounds as drug candidates, revealing the discovery of promising hit scaffolds, hit-to-lead generation strategies and privilege units as pharmacophores.  New and sustainable approaches to synthesise well-established APIs and natural products that can contribute to improving medicine accessibility will also be considered.  Works that analyse sustainable, innovative and economically favoured strategies in the design of the focused libraries will enrich the Special Issue.  Review articles by experts in the field are also welcome.

Dr. Carolina S. Marques
Dr. Pedro Brandão
Dr. Anthony J. Burke
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • bioactive
  • in silico
  • in vitro
  • in vivo
  • ADMET
  • synthesis
  • privilege scaffold
  • active pharmaceutical ingredients

Published Papers (4 papers)

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Research

27 pages, 12535 KiB  
Article
Anticancer Effects of Abietane Diterpene 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus grandidentatus and Its Semi-Synthetic Analogs: An In Silico Computational Approach
by Vera M. S. Isca, Przemysław Sitarek, Anna Merecz-Sadowska, Magdalena Małecka, Monika Owczarek, Joanna Wieczfińska, Radosław Zajdel, Paweł Nowak, Patricia Rijo and Tomasz Kowalczyk
Molecules 2024, 29(8), 1807; https://doi.org/10.3390/molecules29081807 - 16 Apr 2024
Viewed by 603
Abstract
The abietane diterpenoid 7α-acetoxy-6β-hydroxyroyleanone (Roy) isolated from Plectranthus grandidentatus demonstrates cytotoxicity across numerous cancer cell lines. To potentiate anticancer attributes, a series of semi-synthetic Roy derivatives were generated and examined computationally. ADMET predictions were used to evaluate drug-likeness and toxicity risks. The antineoplastic [...] Read more.
The abietane diterpenoid 7α-acetoxy-6β-hydroxyroyleanone (Roy) isolated from Plectranthus grandidentatus demonstrates cytotoxicity across numerous cancer cell lines. To potentiate anticancer attributes, a series of semi-synthetic Roy derivatives were generated and examined computationally. ADMET predictions were used to evaluate drug-likeness and toxicity risks. The antineoplastic potential was quantified by PASS. The DFT models were used to assess their reactivity and stability. Molecular docking determined cancer-related protein binding. MS simulations examined ligand–protein stability. Additionally, network pharmacology was used to identify potential targets and signaling pathways. Favorable ADME attributes and acceptable toxicity profiles were determined for all compounds. Strong anticancer potential was shown across derivatives (Pa 0.819–0.879). Strategic modifications altered HOMO–LUMO gaps (3.39–3.79 eV) and global reactivity indices. Favorable binding was revealed against cyclin-dependent kinases, BCL-2, caspases, receptor tyrosine kinases, and p53. The ligand exhibited a stable binding pose in MD simulations. Network analysis revealed involvement in cancer-related pathways. In silico evaluations predicted Roy and derivatives as effective molecules with anticancer properties. Experimental progress is warranted to realize their chemotherapeutic potential. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates)
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20 pages, 6399 KiB  
Article
Discovery of a 4-Hydroxy-3′-Trifluoromethoxy-Substituted Resveratrol Derivative as an Anti-Aging Agent
by Yinhu Liang, Xi Chen, Zhifeng Teng, Xuekun Wang, Jie Yang and Guoyun Liu
Molecules 2024, 29(1), 86; https://doi.org/10.3390/molecules29010086 - 22 Dec 2023
Viewed by 867
Abstract
With the intensification of population aging, aging-related diseases are attracting more and more attention, thus, the study of aging mechanisms and anti-aging drugs is becoming increasingly urgent. Resveratrol is a potential candidate as an anti-aging agent, but its low bioavailability limits its application [...] Read more.
With the intensification of population aging, aging-related diseases are attracting more and more attention, thus, the study of aging mechanisms and anti-aging drugs is becoming increasingly urgent. Resveratrol is a potential candidate as an anti-aging agent, but its low bioavailability limits its application in vivo. In this work, a 4-hydroxy-3′-trifluoromethoxy-substituted resveratrol derivative (4–6), owing to its superior cell accumulation, could inhibit NO production in an inflammatory cell model, inhibit oxidative cytotoxicity, and reduce ROS accumulation and the population of apoptotic cells in an oxidative stress cell model. In D-galactose (D-gal)-stimulated aging mice, 4–6 could reverse liver and kidney damage; protect the serum, brain, and liver against oxidative stress; and increase the body’s immunity in the spleen. Further D-gal-induced brain aging studies showed that 4–6 could improve the pathological changes in the hippocampus and the dysfunction of the cholinergic system. Moreover, protein expression related to aging, oxidative stress, and apoptosis in the brain tissue homogenate measured via Western blotting also showed that 4–6 could ameliorate brain aging by protecting against oxidative stress and reducing apoptosis. This work revealed that meta-trifluoromethoxy substituted 4–6 deserved to be further investigated as an effective anti-aging candidate drug. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates)
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15 pages, 1222 KiB  
Article
Total Synthesis of Nicrophorusamide A and Structural Disproof of the Proposed Noursamycin A
by Xiaoyun Liao, Shupeng Li, Yian Guo and Tao Ye
Molecules 2023, 28(21), 7442; https://doi.org/10.3390/molecules28217442 - 06 Nov 2023
Viewed by 861
Abstract
Total synthesis of the proposed noursamycin A has been accomplished, which disproves the original structural assignments. The synthetic strategy described herein has also been employed in the first total synthesis of nicrophorusamide A, a cyclopeptide that is structurally related to noursamycin A. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates)
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Scheme 1

10 pages, 2298 KiB  
Article
Design, Synthesis and Biological Evaluation of Novel PEG-Rakicidin B1 Hybrid as Clostridium difficile (CD) Targeted Anti-Bacterial Agent
by Lijun Xie, Li Chen, Yongbo Wei, Nannan Chen, Tong Wu, Jingming Zhou, Hong Jiang and Feng Lin
Molecules 2023, 28(16), 6152; https://doi.org/10.3390/molecules28166152 - 21 Aug 2023
Viewed by 1053
Abstract
Rakicidin B1 was isolated and purified from the culture broth of a marine Streptomyces sp. as a potent anti-cancer agent, and lately the compound and its derivatives have firstly been found to possess anti-Clostridium difficile (CD) activity but with high cytotoxicity. Herein, [...] Read more.
Rakicidin B1 was isolated and purified from the culture broth of a marine Streptomyces sp. as a potent anti-cancer agent, and lately the compound and its derivatives have firstly been found to possess anti-Clostridium difficile (CD) activity but with high cytotoxicity. Herein, following our previous discovery on anti-CD activity of Rakicidin B1, structure modification was performed at the OH position of Rakicidin B1 and a new Rakicidin B1-PEG hybrids FIMP2 was facilely designed and synthesized by conjugating the PEG2000 with the scaffolds of Rakicidin B1 via the linkage of carbamate. The cytotoxicity of the FIMP2 was first evaluated against three different cancer cell lines, including HCT-8 cells, PANC-1, and Caco-2, with IC50 values at 0.519 μM, 0.815 μM, and 0.586 μM, respectively. Obviously, as compared with a positive control group treated with Rakicidin B1, the IC50 value of FIMP2 increased by nearly 91-fold, 50-fold, and 67-fold, suggesting that the PEGylation strategy significantly reduced the cytotoxicity of FIMP2. Thus, this preliminary result may be beneficial to increase its safety index (SI) value due to the decreased cytotoxicity of FIMP2. In addition, this decreased cytotoxicity of FIMP2 was further confirmed based on a zebrafish screening model in vivo. Thereafter, the anti-CD activity of FIMP2 was evaluated in vivo, and its efficacy to treat CDI was found to be better than that of vancomycin. The mortality and recurrence rate of FIMP2 is not as low compared with that of vancomycin; these results demonstrated that compound FIMP2 is a new, promising anti-CD agent with significant efficacy against CD recurrence with low cytotoxicity towards bodies. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates)
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