Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2.

ABSTRACT: The outbreak of Coronavirus infection (COVID-19) has prompted the World Health Organisation (WHO) to declare the outbreak, a Public Health Emergency of International concern. As part of the efforts to discover lead compounds for clinical use, 53 molecules were screened using molecular docking and dynamic simulations (MDS) techniques to identify potential inhibitors of SARS-CoV-2 spike protein (COVID-19 S_gp) and main protease (COVID-19 M_pro) or both. Lopinavir (LPV), nelfinavir (NEF), hydroxychloroquine (HCQ), remdesivir (RDV) and an irreversible inhibitor of SARS-CoV (N3) were used as standard drugs for COVID-19 M_pro, while zafirlukast (ZFK) and cefoperazone (CSP)) as standard drugs for COVID-19 S_gp. After 100 ns of MDS, with reference to

SUBMITTER: Shode FO 

PROVIDER: S-EPMC7898306 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature