Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation.

ABSTRACT: The disease outbreak of Coronavirus disease-19 (COVID-19), caused by the novel SARS-CoV-2 virus, remains a public health concern. COVID-19 is spreading rapidly with a high mortality rate due to unavailability of effective treatment or vaccine for the disease. The high rate of mutation and recombination in SARS-CoV2 makes it difficult for scientist to develop specific anti-CoV2 drugs and vaccines. SARS-CoV-2-Mpro cleaves the viral polyprotein to produce a variety of non-structural proteins, but in human host it also cleaves the nuclear transcription factor kappa B (NF-κB) essential modulator (NEMO), which suppresses the activation of the NF-κB pathway and weakens the immune response. Since the main protease (Mpro) is required for viral gene expression and replication, it is a promising targ

SUBMITTER: Prajapati J 

PROVIDER: S-EPMC8195690 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature