Open AccessSelection of SARS-CoV-2 main protease inhibitor using structure-based virtual screening
Author(s) -
Abdulrahim R. Hakami,
Ahmed H. Bakheit,
Abdulrahman A. Almehizia,
Mohammed Ghazwani
Publication year - 2022
Publication title -
future medicinal chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.708
H-Index - 69
eISSN - 1756-8927
pISSN - 1756-8919
DOI - 10.4155/fmc-2020-0380
Subject(s) - virtual screening , computational biology , docking (animal) , protease , radius of gyration , covid-19 , chemistry , adme , biology , drug discovery , enzyme , biochemistry , medicine , in vitro , veterinary medicine , infectious disease (medical specialty) , disease , organic chemistry , pathology , polymer
Background: Conserved domains within SARS-CoV-2 nonstructural proteins represent key targets for the design of novel inhibitors. Methods: 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. Results: 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. Conclusion: ZINC000049899562, ZINC000169336666 and ZINC000095542577 are potential NSP5 protease inhibitors that warrant further experimental studies.