ABSTRACT
SARS-CoV-2 has endangered the health of notable population of the world and hence, it attracted the attention of many researchers. In this study, we introduce two potential antiviral compounds for the treatment COVID-19 and compare it with the current reference drug. Molecular dynamics simulation and quantum theory of atoms in molecules (QTAIM) were used to study the host-guest interaction and dynamics between the nCov protein and inhibitors. Results obtained after a triplicate run of 100 ns for each compound revealed that compound B2 showed better inhibitory potential with MM-GBSA binding energy of -40.05 kcal mol-1, compared to the referenced drug. It is worth noting that B1 had a comparable binding potential with B2, suggesting some similarity in their inhibitory features. The QTAIM results showed that Laplacian ∇2ρ(r) and ellipticity (ε) were positive, indicating a stable protein-ligand interaction. The order of stability was in agreement with the MM-GBSA energy trends. The results showed that B1 and B2 can be used as a hopeful therapeutic for the cure of Covid-19. Though, a crucial trial should be done to authenticate this conclusion © 2023, Physical Chemistry Research. All Rights Reserved.