Pooja Shrestha

Identification of a natural product inhibitor of SARS-CoV-2 Mpro through integrated virtual screening, DFT, and molecular dynamics simulations

Abstract The emergence of vaccine-resistant SARS-CoV-2 variants demands the development of novel antivirals targeting conserved viral proteins, like the main protease (M pro ). For expediting drug discovery, CADD approach of integrating different computational tools have been emp...