A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2.

ABSTRACT:

Background

Non-structural protein 1 (Nsp1), a virulence agent of SARS-CoV-2, has emerged as an important target for drug discovery. Nsp1 shuts down the host gene function by associating with the 40S ribosomal subunit.

Methods

Molecular interactions, drug-likeness, physiochemical property predictions, and robust molecular dynamics (MD) simulations were employed to discover novel Nsp1 inhibitors. In this study, we evaluated a series of molecules based on the plant (Cedrus deodara) derived α,β,γ-Himachalenes scaffolds.

Results

The results obtained from estimated affinity and ligand efficiency suggested that BCH10, BCH15, BCH16, and BCH17 could act as potential inhibitors of Nsp1. Moreover, MD simulations comprising various MD driven time-dependent analyses and thermodyna

SUBMITTER: Singh R 

PROVIDER: S-EPMC8184359 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature