Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2.

ABSTRACT: The interaction between SARS-CoV-2 Spike protein and angiotensin-converting enzyme 2 (ACE2) is essential to viral attachment and the subsequent fusion process. Interfering with this event represents an attractive avenue for the development of therapeutics and vaccine development. Here, a hybrid approach of ligand- and structure-based virtual screening techniques were employed to disclose similar analogues of a reported antiviral phytochemical, glycyrrhizin, targeting the blockade of ACE2 interaction with the SARS-CoV-2 Spike. A ligand-based similarity search using a stringent cut-off revealed 40 FDA-approved compounds in DrugBank. These filtered hits were screened against ACE2 using a blind docking approach to determine the natural binding tendency of the compounds with ACE2. Three compoun

SUBMITTER: Ahmad S 

PROVIDER: S-EPMC8225399 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature