Investigating the structure-activity relationship of marine natural polyketides as promising SARS-CoV-2 main protease inhibitors.

ABSTRACT: Since its first report in December 2019, the novel coronavirus virus, SARS-CoV-2, has caused an unprecedented global health crisis and economic loss imposing a tremendous burden on the worldwide finance, healthcare system, and even daily life. Even with the introduction of different preventive vaccines, there is still a dire need for effective antiviral therapeutics. Nature has been considered as the historical trove of drug discovery and development, particularly in cases of worldwide crises. Herein, a comprehensive in silico investigation of a highly focused chemical library of 34 pederin-structurally related marine compounds, belonging to four polyketides families, was initiated against the SARS-CoV-2 main protease, Mpro, being the key replicating element of the virus and main ta

SUBMITTER: El-Demerdash A 

PROVIDER: S-EPMC9041294 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature