Department of Chemistry, Mohanlal Sukhadia University, Udaipur, Rajasthan, 313001, India.
Department of Botany, Mohanlal Sukhadia University, Udaipur, Rajasthan, 313001, India.
Curr Microbiol. 2024 May 11;81(7):169. doi: 10.1007/s00284-024-03671-3.
The rapid spread of the SARS-CoV-2 virus has emphasized the urgent need for effective therapies to combat COVID-19. Investigating the potential targets, inhibitors, and in silico approaches pertinent to COVID-19 are of utmost need to develop novel therapeutic agents and reprofiling of existing FDA-approved drugs. This article reviews the viral enzymes and their counter receptors involved in the entry of SARS-CoV-2 into host cells, replication of genomic RNA, and controlling the host cell physiology. In addition, the study provides an overview of the computational techniques such as docking simulations, molecular dynamics, QSAR modeling, and homology modeling that have been used to find the FDA-approved drugs and other inhibitors against SARS-CoV-2. Furthermore, a comprehensive overview of virus-based and host-based druggable targets from a structural point of view, together with the reported therapeutic compounds against SARS-CoV-2 have also been presented. The current study offers future perspectives for research in the field of network pharmacology investigating the large unexplored molecular libraries. Overall, the present in-depth review aims to expedite the process of identifying and repurposing drugs for researchers involved in the field of COVID-19 drug discovery.
SARS-CoV-2 病毒的迅速传播强调了急需有效的疗法来对抗 COVID-19。研究与 COVID-19 相关的潜在靶标、抑制剂和计算方法对于开发新型治疗药物和重新利用现有的 FDA 批准药物至关重要。本文综述了 SARS-CoV-2 进入宿主细胞、基因组 RNA 复制和控制宿主细胞生理的病毒酶及其相应受体。此外，该研究还概述了计算技术，如对接模拟、分子动力学、QSAR 建模和同源建模，这些技术已被用于寻找针对 SARS-CoV-2 的 FDA 批准药物和其他抑制剂。此外，还从结构角度全面概述了基于病毒和基于宿主的可成药靶标，以及针对 SARS-CoV-2 的报告治疗化合物。目前的研究为网络药理学领域的研究提供了未来的展望，探索了大量未开发的分子文库。总的来说，本综述旨在为 COVID-19 药物发现领域的研究人员加快识别和重新利用药物的过程。
