Virtual screening for potential inhibitors of the molecular interaction of SARS‐CoV‐2 binding to the ACE2 receptor

ABSTRACT: Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) appeared in Wuhan, China, in December 2019, causing COVID‐19 disease which are cases of SARS‐like atypical pneumonia. As of December 1, 2020, México had reached 1.1 million cases of COVID‐19 and 106 thousand deaths; about 63.6 million cases and 1.47 million deaths are reported worldwide with new cases and increasing mortality every day. To date there is no specific commercial treatment to control the infection. Repurpose drugs targeting the angiotensin‐converting enzyme 2 (ACE2) receptor represents an alternative strategy to block the binding of SARS‐COV‐2 protein S and forestall virus adhesion, internalization and replication in the host cell. Rigid molecular docking was performed using RBD S1 ‐ ACE2 (PDB: 6WV1) interaction site

SUBMITTER: Silva‐Martinez G 

PROVIDER: S-EPMC8239528 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature