Molecular docking study of some herbal compounds as potential inhibitors of SARS-CoV-۲ spike receptor

In ۲۰۱۹, the SARS-CoV-۲ virus spread throughout the world, and many communities are still affected by this disease. Due to the severe complications and widespread mortality of this pandemic, the discussion of treatment and production of effective drugs and vaccines for this virus quickly became important. Among the various treatment methods, scientists and researchers paid special attention to treatment using substances of natural and plant origin. Flavones are a group of flavonoids that are present in many plants and have attracted attention for the treatment of various diseases due to their biological activities, such as antioxidant and antiviral properties. The aim of this study is to investigate the inhibitory effect of a number of flavone compounds on SARS-CoV disease through the interaction of these compounds with the second receptor binding domain (RBD) of the SARS-COV-۲ virus spike protein, using molecular docking. For this purpose, the structures of the studied compounds (Quercetin, Asagin, Tetrandrine, Dehydromyristin) and the Covid protein were extracted from the PDB and PubChem databases. Then, the chemical and physical properties of the mentioned compounds were predicted by i-Tasser and Ligplot+ software. Autodock۴, VMD, Discovery Studio software were used to perform molecular docking. The compounds were examined in terms of Lipinski's law and physicochemical conditions using the SweesADME.ch database. Then, using molecular docking software, the docking score of the interaction of the compounds with the receptor on the virus surface was examined. The results obtained showed that among the four compounds, the flavone compound of Asajin had better binding and interaction conditions than the other compounds due to following Lipinski's laws and appropriate physicochemical factors. As a result, after in vitro and in vivo studies on this compound, they can be proposed as a viral inhibitor.

کلیدواژه ها:

SARS-CoV-۲ virus ، receptor binding domain (RBD) ، Flavones ، molecular docking