Molecular docking of neohesperidin dihydrochalcone with the main components of SARS-CoV-۲

Neohesperidin dihydrochalcone is an artificial sweetener with remarkable antioxidant activity, stable to basic or acidic conditions and elevated temperatures. This bioactive compound has demonstrated antiviral, antibacterial, antifungal, and anti-inflammatory effects. Severe acute respiratory syndrome coronavirus ۲ (SARS-CoV-۲) causes coronavirus disease ۲۰۱۹ (COVID-۱۹), a highly contagious viral infection. Main proteases (Mpro), papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), and helicase are the main components of this virus suitable for targeting. In this way, molecular docking of neohesperidin dihydrochalcone was performed against these receptors by CB-Dock. This study showed the best binding affinity was found for neohesperidin dihydrochalcone towards helicase with a Vina score of -۹.۱ kcal/mol. Future investigations should be focused on in vitro and in vivo studies based on this metabolite compared to other natural and synthetic antiviral compounds.

کلیدواژه ها:

COVID-۱۹ ، Main proteases ، Papain-like protease ، RNA-dependent RNA polymerase ، Helicase ، CB-Dock ، Vina score