Molecular modelling studies to suggest novel scaffolds against SARS-CoV-2 target enzymes

In this study, molecular modelling study of previously synthesized compounds against SARS-CoV-2 target enzyme was performed. A subset of 156 compounds from an in-house database has been subjected to molecular modelling studies against the SARS-CoV-2 ADP-ribose phosphatase (ADRP, NSP3), Papain-like protease (PLpro), and uridine specific endoribonuclease (NSP15) enzymes. We have identified one compound that is expected to inhibit the SARS-CoV-2 ADRP enzyme and one compound that is expected to inhibit the NSP15 enzyme.

Automated summary

The study conducted molecular modeling of 156 compounds against SARS-CoV-2 target enzymes and identified one compound expected to inhibit the SARS-CoV-2 ADRP enzyme and one compound expected to inhibit the NSP15 enzyme.