Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatment.

ABSTRACT:

Background

SARS-CoV-2 has the Spike glycoprotein (S) which is crucial in attachment with host receptor and cell entry leading to COVID-19 infection. The current study was conducted to explore drugs against Receptor Binding Domain (RBD) of SARS-CoV-2 using in silico pharmacophore modelling and virtual screening approach to combat COVID-19.

Methods

All the available sequences of RBD in NCBI were retrieved and multiple aligned to get insight into its diversity. The 3D structure of RBD was modelled and the conserved region was used as a template to design pharmacophore using LigandScout. Lead compounds were screened using Cambridge, Drugbank, ZINC and TIMBLE databases and these identified lead compounds were screened for their toxicity and Lipinski's rule of five. Molecul

SUBMITTER: Shehroz M 

PROVIDER: S-EPMC7561340 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature