Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics.

ABSTRACT: The recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a devastating effect globally with no effective treatment. The swift strategy to find effective treatment against coronavirus disease 2019 (COVID-19) is to repurpose the approved drugs. In this pursuit, an exhaustive computational method has been used on the DrugBank compounds targeting nsp16/nsp10 complex (PDB code: 6W4H). A structure-based pharmacophore model was generated, and the selected model was escalated to screen DrugBank database, resulting in three compounds. These compounds were subjected to molecular docking studies at the protein-binding pocket employing the CDOCKER module available with the Discovery Studio v18. In order to discover potential candidate compounds, the co-crystallize

SUBMITTER: Rampogu S 

PROVIDER: S-EPMC8141588 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature