Search for active candidates in a range of flavonoids regarding SARS-CoV-2 by the method of molecular docking

Abstract

Molecular docking is a convenient and cost-effective tool for targeted screening of biologically active structures. This method makes it possible to reveal the relationship between structure and activity, as well as to search for new active compounds. Due to the fact that the antiviral activity of flavonoids and their derivatives has been shown experimentally and clinically, the study of their antiviral activity against SARS-CoV-2 is a promising study. In an in silico experiment, the possibility of binding 20 flavonoid ligands and the main protease SARS-CoV-2 was studied. The structural features of flavone and flavanone derivatives have been determined, which determine their ability to block the main protease of the SARS-CoV-2 virus. Structures of eight new candidates that bind the main protease SARS-CoV-2, which have the prospect of synthesis and further pharmacological research, have been proposed.