Fragment-based design of SARS-CoV-2 Mpro inhibitors.

ABSTRACT: The SARS-CoV-2 virus has been identified as a causative agent for COVID-19 pandemic. About more than 6.3 million fatalities have been attributed to COVID-19 worldwide to date. Finding a viable cure for the illness is urgently needed in light of the present pandemic. The prominence of main protease in the life cycle of virus shapes the main protease as a viable target for design and development of antiviral agents to combat COVID-19. The current study presents the fragment linking strategy to design the novel Mpro inhibitors for COVID-19. A total of 293,451 fragments from diversified libraries have been screened for their binding affinity towards Mpro enzyme. The best 1600 fragment hits were subjected to fragment joining to achieve 100 new molecules using Schrödinger software. The resulting

SUBMITTER: Teli DM 

PROVIDER: S-EPMC9399563 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature