Docking of the main protein receptors of SARS-CoV-2 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 2 (SARS-CoV-2) 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-2. The helicase of SARS-CoV-2 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-2 by CB-Dock as a protein-ligand docking method. This secondary metabolite had a low binding energy (-9.6 kcal/mol) toward the SARS-CoV-2 helicase. This study showed that hesperidin may be considered a more desirable therapeutic agent for future investigations.