Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, Abha, 61481, Saudi Arabia.
Department of Chemistry, Faculty of Science & Technology, Al-Neelain University, Khartoum, 11121, Sudan.
Future Med Chem. 2022 Jan;14(2):61-79. doi: 10.4155/fmc-2020-0380. Epub 2021 Nov 24.
Conserved domains within SARS-CoV-2 nonstructural proteins represent key targets for the design of novel inhibitors. The authors aimed to identify potential SARS-CoV-2 NSP5 inhibitors using the ZINC database along with structure-based virtual screening and molecular dynamics simulation. Of 13,840 compounds, 353 with robust docking scores were initially chosen, of which ten hit compounds were selected as candidates for detailed analyses. Three compounds were selected as coronavirus NSP5 inhibitors after passing absorption, distribution, metabolism, excretion and toxicity study; root and mean square deviation; and radius of gyration calculations. ZINC000049899562, ZINC000169336666 and ZINC000095542577 are potential NSP5 protease inhibitors that warrant further experimental studies.
SARS-CoV-2 非结构蛋白中的保守结构域是设计新型抑制剂的关键靶标。作者旨在使用 ZINC 数据库，结合基于结构的虚拟筛选和分子动力学模拟，来识别潜在的 SARS-CoV-2 NSP5 抑制剂。在 13840 种化合物中，最初选择了 353 种具有稳健对接评分的化合物，其中选择了 10 种命中化合物作为详细分析的候选物。经过吸收、分布、代谢、排泄和毒性研究、根均方偏差和回转半径计算，有 3 种化合物被选为冠状病毒 NSP5 抑制剂。ZINC000049899562、ZINC000169336666 和 ZINC000095542577 是潜在的 NSP5 蛋白酶抑制剂，值得进一步进行实验研究。
