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Dear Colleagues,

Drug discovery involves many different stages, such as target identification and validation, hit identification, hit-to-lead optimization, and the identification of a candidate for further development. Drug development, on the other hand, includes the optimization of chemical synthesis and drug formulation, preclinical studies, and, eventually, market approval. It is evident that drug development, from the discovery of a promising target to the creation of usable medication, is a costly, long process. It has also become clear that the need for faster drug development requires interdisciplinary cooperation within academia, as well as increased collaboration between industry and academia with a common objective of constantly providing quality medicines.

Organic chemistry has had a major impact on drug discovery by providing simple and efficient, low-cost synthetic pathways, novel methodologies, and reaction mechanisms for the synthesis of new candidate molecules. In addition to drug discovery, organic chemistry is greatly involved in drug development and optimization. The rapid development of biotechnological drugs and synthetic drug delivery systems has re-enforced the role of organic chemistry, as there is a clear need for the development of targeting drugs, nano-drugs, and synthetic drug delivery systems in a controllable, reproducible, and well-defined manner.

This Special Issue will collect the contributions of various types of molecular approaches to drug discovery and development, i.e., the synthesis of potential bioactive molecules and drugs and drug derivatives, including targeted drugs and synthetic novel-type drug delivery systems (DDS). The following categories will form part of this Special Issue: liquid- and solid-phase synthesis methods for the development of bioactive molecules and drugs of any type (small molecules, macromolecules, peptides and their derivatives); methods used to extend drugs’ self-lives (e.g., lipidation, pegylation, chemical/structural modifications, cyclization, etc.); methods used to enhance targeting ability; the development of targeted drug delivery systems; synthetic approaches to the latest oligonucleotide-mediated gene silencing concept. Molecular mechanisms of innovating synthetic approaches/problem solving also form part of this Special Issue. The development of innovative synthetic nano-drugs and vesicular drug delivery systems (DDS) that allow slow release and extend the drugs half-life (e.g., liposomes, nanoparticles, etc.) will also be considered for publication if the applied molecular approaches/chemistries used, either to the DDS or the drug itself, influence the fate of the drug after administration (e.g., synthetic modifications/functionalization, targeted drug-delivery systems, etc.). Initial biological and pharmacological evaluation (including preclinical evaluation) of the suggested compounds/systems is also welcome.

Dr. Spyridon Mourtas
Guest Editor

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

molecular approaches
molecular mechanisms
molecular rearrangements
liquid- and solid-phase synthesis
organic molecules
peptides
drugs
chemical modifications
organic synthesis
nano-drugs
synthetic drug delivery systems
targeting

Published Papers (2 papers)

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Research

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20 pages, 2123 KiB

Open AccessArticle

Synthesis of α,ω-bis-Mercaptoacyl Poly(alkyl oxide)s and Development of Thioether Cross-Linked Liposome Scaffolds for Sustained Release of Drugs

by Spyridon Mourtas, Georgios Kourmoulakis, Stavros Kremezis, Pavlos Klepetsanis and Sophia G. Antimisiaris

Molecules 2024, 29(6), 1312; https://doi.org/10.3390/molecules29061312 - 15 Mar 2024

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Abstract

With the aim to develop novel scaffolds for the sustained release of drugs, we initially developed an easy approach for the synthesis of α,ω-homobifunctional mercaptoacyl poly(alkyl oxide)s. This was based on the esterification of the terminal hydroxyl groups of poly(alkyl oxide)s with suitably S-4-methoxytrityl (Mmt)-protected mercapto acids, followed by the removal of the acid labile S-Mmt group. This method allowed for the efficient synthesis of the title compounds in high yield and purity, which were further used in the development of a thioether cross-linked liposome scaffold, by thia–Michael reaction of the terminal thiol groups with pre-formed nano-sized liposomes bearing maleimide groups on their surface. The reaction process was followed by ¹H-NMR, using a Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion NMR experiment (¹H-NMR CPMG), which allowed for real-time monitoring and optimization of the reaction process. The thioether cross-linked liposomal scaffold that was synthesized was proven to preserve the nano-sized characteristics of the initial liposomes and allowed for the sustained release of calcein (which was used as a hydrophilic dye and a hydrophilic drug model), providing evidence for the efficient synthesis of a novel drug release scaffold consisting of nanoliposome building blocks. Full article

(This article belongs to the Special Issue Molecular Approaches to Drug Discovery and Development)

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Review

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18 pages, 4988 KiB

Open AccessReview

Recent Advances in Amphipathic Peptidomimetics as Antimicrobial Agents to Combat Drug Resistance

by Ma Su and Yongxiang Su

Molecules 2024, 29(11), 2492; https://doi.org/10.3390/molecules29112492 - 24 May 2024

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Abstract

The development of antimicrobial drugs with novel structures and clear mechanisms of action that are active against drug-resistant bacteria has become an urgent need of safeguarding human health due to the rise of bacterial drug resistance. The discovery of AMPs and the development of amphipathic peptidomimetics have lay the foundation for novel antimicrobial agents to combat drug resistance due to their overall strong antimicrobial activities and unique membrane-active mechanisms. To break the limitation of AMPs, researchers have invested in great endeavors through various approaches in the past years. This review summarized the recent advances including the development of antibacterial small molecule peptidomimetics and peptide-mimic cationic oligomers/polymers, as well as mechanism-of-action studies. As this exciting interdisciplinary field is continuously expanding and growing, we hope this review will benefit researchers in the rational design of novel antimicrobial peptidomimetics in the future. Full article

(This article belongs to the Special Issue Molecular Approaches to Drug Discovery and Development)

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