Docking of the main protein receptors of SARS-CoV-۲ by hesperidin metabolite: In silico study

Identifying and designing novel antiviral agents are indispensable affairs in biomedicine. Hesperidin is a flavonoid that is commonly present as a secondary metabolite of citrus fruits. Severe acute respiratory syndrome coronavirus ۲ (SARS-CoV-۲) outbreaks have caused a main threat to human health owing to its highly contagious nature. Previous studies showed antiviral activities of this bioactive compound against several virulence factors of SARS-CoV-۲. The helicase of SARS-CoV-۲ is essential for viral replication. In the present study, we evaluated the docking of hesperidin with helicase, RNA-dependent RNA polymerase (RdRp), papain-like protease (PLpro), and main proteases (Mpro) of SARS-CoV-۲ by CB-Dock as a protein-ligand docking method. This secondary metabolite had a low binding energy (-۹.۶ kcal/mol) toward the SARS-CoV-۲ helicase. This study showed that hesperidin may be considered a more desirable therapeutic agent for future investigations.

Keywords:

CB-Dock , Binding energy , Virulence factors , SARS-CoV-۲ helicase , Viral replication