In silico identification of potential SARS COV-2 2'-O-methyltransferase inhibitor: fragment-based screening approach and MM-PBSA calculations.

ABSTRACT: In the present era, there are many efforts trying to face the emerging and successive waves of the COVID-19 pandemic. This has led to considering new and unusual targets for SARS CoV-2. 2'-O-Methyltransferase (nsp16) is a key and attractive target in the SARS CoV-2 life cycle since it is responsible for the viral RNA protection via a cap formation process. In this study, we propose a new potential inhibitor for SARS COV-2 2'-O-methyltransferase (nsp16). A fragment library was screened against the co-crystal structure of the SARS COV-2 2'-O-methyltransferase complexed with Sinefungin (nsp16 - PDB ID: 6WKQ), and consequently the best proposed fragments were linked via a de novo approach to build molecule AP-20. Molecule AP-20 displayed a superior doc

SUBMITTER: El Hassab MA 

PROVIDER: S-EPMC9029993 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature