Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatment
Muhammad Shehroz, Tahreem Zaheer, Tanveer Hussain
Abstract
BACKGROUND: 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. Molecular docking of shortlisted lead compounds was performed using AutoDock Vina and interacting residues were visualized. RESULTS: analysis, the lead compounds scrutinized herewith interact with S, hence, can prevent its internalization in cell using ACE2 and GRP78 receptor.The compounds predicted in this study are based on rigorous computational analysis and the evaluation of predicted lead compounds can be promising in experimental studies.