QSAR modeling and pharmacoinformatics of SARS coronavirus 3C-like protease inhibitors.

ABSTRACT: The search for effective treatment against novel coronavirus (COVID-19) remains a global challenge due to controversies on available vaccines. In this study, data of SARS coronavirus 3C-like protease (3CLpro) inhibitors; a key drug target in the coronavirus genome was retrieved from CHEMBL database. Quantitative Structure-Activity Relationship (QSAR) studies, Molecular docking, Absorption-Distribution-Metabolism-Excretion-Toxicity (ADMET) and molecular dynamics simulation (MDS) were carried out using these 3CLpro inhibitors. QSAR model constructed using the data had correlation coefficient R² value of 0.907; cross-validated correlation coefficient Q² value of 0.866 and test set predicted correlation coefficient R²_pred value of 0.517. Variance inf

SUBMITTER: Ishola AA 

PROVIDER: S-EPMC8111888 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature