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

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Special Issue Editors

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

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Published Papers (1 paper)

Research

16 pages, 7206 KiB

Open AccessArticle

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 855

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 counter its viral growth in the human body leading to the severe infectious stage. The M^pro 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 M^Pro 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

(This article belongs to the Special Issue Heterocycles: Design, Synthesis and Biological Evaluation, 2nd Edition)

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