In Silico Insights towards the Identification of SARS-CoV-2 NSP13 Helicase Druggable Pockets.

ABSTRACT: The merging of distinct computational approaches has become a powerful strategy for discovering new biologically active compounds. By using molecular modeling, significant efforts have recently resulted in the development of new molecules, demonstrating high efficiency in reducing the replication of severe acute respiratory coronavirus 2 (SARS-CoV-2), the agent responsible for the COVID-19 pandemic. We have focused our interest on non-structural protein Nsp13 (NTPase/helicase), as a crucial protein, embedded in the replication-transcription complex (RTC), that controls the virus life cycle. To assist in the identification of the most druggable surfaces of Nsps13, we applied a combination of four computational tools: FTMap, SiteMap, Fpocket and LigandScout. These software packages explored

SUBMITTER: Ricci F 

PROVIDER: S-EPMC9029846 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature