Targeting SARS-CoV-2 endoribonuclease: a structure-based virtual screening supported by in vitro analysis.

ABSTRACT: Researchers are focused on discovering compounds that can interfere with the COVID-19 life cycle. One of the important non-structural proteins is endoribonuclease since it is responsible for processing viral RNA to evade detection of the host defense system. This work investigates a hierarchical structure-based virtual screening approach targeting NSP15. Different filtering approaches to predict the interactions of the compounds have been included in this study. Using a deep learning technique, we screened 823,821 compounds from five different databases (ZINC15, NCI, Drug Bank, Maybridge, and NCI Diversity set III). Subsequently, two docking protocols (extra precision and induced fit) were used to assess the binding affinity of the compounds, followed by molecular dynamic simulation suppor

SUBMITTER: Ibrahim IM 

PROVIDER: S-EPMC9349323 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature