QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease.

ABSTRACT: Background: Severe acute respiratory syndrome coronavirus (SARS-CoVs) have emerged as a global health threat, which had caused a high rate of mortality. There is an urgent need to find effective drugs against these viruses. Objective: This study aims to predict the activity of unsymmetrical aromatic disulfides by constructing a QSAR model, and to design new compounds according to the structural and physicochemical attributes responsible for higher activity towards SARS-CoVs main protease. Methods: All molecules were constructed in ChemOffice software and molecular descriptors were calculated by CODESSA software. A regression-based linear heuristic method was established by changing descriptors datasets and calculating predicted IC₅₀ values of compounds. Then

SUBMITTER: Song F 

PROVIDER: S-EPMC10230167 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature