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Heterocycles: Design, Synthesis and Biological Evaluation, 2nd Edition

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

Deadline for manuscript submissions: 30 September 2024 | Viewed by 1253

Special Issue Editors


E-Mail Website1 Website2
Guest Editor
Department of Basic Chemical Sciences, Faculty of Pharmacy, Medical University of Wrocław, Borowska 211a, 50-556 Wroclaw, Poland
Interests: medicinal chemistry; drug interactions; molecular docking; plasma proteins; biological activity; drug design; spectroscopic methods; computational chemistry
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Medicinal Chemistry, Wroclaw Medical University, Borowska 211, 50-556 Wroclaw, Poland
Interests: medicinal chemistry; organic synthesis; heterocycles; drug design; pharmaceutical
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocycles constitute a major class of organic compounds. They find application in many fields of science, such as chemistry, pharmacy, medicine, etc. As many organic compounds with heterocyclic rings display biological activity, including anticancer, antibacterial, and anti-inflammatory functions, among a variety of others, they represent robust drug candidates. In preclinical research, the design of more effective and selective novel compounds with promising biological activity and minimal side effects is critical, as is the development of new strategies and a greater variety of therapeutic options. Other areas of importance include in silico approaches to the design and development of more accessible and greener synthesis methods. These areas offer ample opportunity for extensive research into heterocycles.

This Special Issue aims to present recent studies on the design, synthesis, and biological evaluation of heterocycle compounds. Researchers working in this field are invited to submit original research papers and review articles to this Special Issue.

Dr. Edward Krzyżak
Dr. Piotr Świątek
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

  • heterocycles
  • organic synthesis
  • drug design
  • biological activity
  • medicinal chemistry

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Published Papers (1 paper)

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Research

16 pages, 7206 KiB  
Article
Design, Synthesis, and Biological Evaluation of Novel Coumarin Analogs Targeted against SARS-CoV-2
by Kirti Sharma, Manjinder Singh, Pratibha Sharma, Sumesh C. Sharma, Somdutt Mujwar, Mohit Kapoor, Krishna Kumar Mishra and Tanveer A. Wani
Molecules 2024, 29(6), 1406; https://doi.org/10.3390/molecules29061406 - 21 Mar 2024
Viewed by 964
Abstract
SARS-CoV, an RNA virus, is contagious and displays a remarkable degree of adaptability, resulting in intricate disease presentations marked by frequent genetic mutations that can ultimately give rise to drug resistance. Targeting its viral replication cycle could be a potential therapeutic option to [...] Read more.
SARS-CoV, an RNA virus, is contagious and displays a remarkable degree of adaptability, resulting in intricate disease presentations marked by frequent genetic mutations that can ultimately give rise to drug resistance. Targeting its viral replication cycle could be a potential therapeutic option to counter its viral growth in the human body leading to the severe infectious stage. The Mpro of SARS-CoV-2 is a promising target for therapeutic development as it is crucial for viral transcription and replication. The derivatives of β-diketone and coumarin have already been reported for their antiviral potential and, thus, are considered as a potential scaffold in the current study for the computational design of potential analogs for targeting the viral replication of SARS-CoV-2. In our study, we used novel diketone-hinged coumarin derivatives against the SARS-CoV-2 MPro to develop a broad-spectrum antiviral agent targeting SARS-CoV-2. Through an analysis of pharmacokinetics and docking studies, we identified a list of the top 10 compounds that demonstrated effectiveness in inhibiting the SARS-CoV-2 MPro virus. On the basis of the pharmacokinetics and docking analyses, the top 5 novel coumarin analogs were synthesized and characterized. The thermodynamic stability of compounds KS82 and KS94 was confirmed by their molecular dynamics, and the stability of the simulated system indicated their inhibitory nature. Molecules KS82 and KS94 were further evaluated for their anti-viral potential using Vero E6 cells followed by RT-PCR assay against SARS-CoV-2. The test compound KS82 was the most active with the potential to inhibit SARS-CoV-2 replication in Vero E6 cells. These data indicate that KS82 prevents the attack of the virus and emerges as the primary candidate with promising antiviral properties. Full article
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