An in silico approach unveils the potential of antiviral compounds in preclinical and clinical trials as SARS-CoV-2 omicron inhibitors.

ABSTRACT: The increased transmissibility and highly infectious nature of the new variant of concern (VOC) that is severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron and lack of effective therapy need the rapid discovery of therapeutic antivirals against it. The present investigation aimed to identify antiviral compounds that would be effective against SARS-CoV-2 Omicron. In this study, molecular docking experiments were carried out using the recently reported experimental structure of omicron spike protein in complex with human angiotensin-converting enzyme 2 (ACE2) and various antivirals in preclinical and clinical trial studies. Out of 36 tested compounds, Abemaciclib, Dasatinib and Spiperone are the three top-ranked molecules which scored binding energies of -10.08 kcal/mol, -10

SUBMITTER: Bahadur Gurung A 

PROVIDER: S-EPMC9026959 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature