Ligand-based quantitative structural assessments of SARS-CoV-2 3CL^pro inhibitors: An analysis in light of structure-based multi-molecular modeling evidences.

ABSTRACT: Due to COVID-19, the whole world is undergoing a devastating situation, but treatment with no such drug candidates still has been established exclusively. In that context, 69 diverse chemicals with potential SARS-CoV-2 3CL^pro inhibitory property were taken into consideration for building different internally and externally validated linear (SW-MLR and GA-MLR), non-linear (ANN and SVM) QSAR, and HQSAR models to identify important structural and physicochemical characters required for SARS-CoV-2 3CL^pro inhibition. Importantly, 2-oxopyrrolidinyl methyl and benzylester functions, and methylene (hydroxy) sulphonic acid warhead group, were crucial for retaining higher SARS-CoV-2 3CL^pro inhibition. These GA-MLR and HQSAR models were also applied to predict some al

SUBMITTER: Adhikari N 

PROVIDER: S-EPMC8627846 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature