Molecular docking study of COVID-۱۹ main protease with pollen components for discovery of antiviral inhibitors

The arrival of new types of viral diseases, namely coronavirus family, have posed a serious threat for global health. A new kind of coronavirus (CoV) named intense respiratory syndrome CoV-۲ (SARS-CoV-۲ or COVID-۱۹) firstly diagnosed in Huanan Seafood Wholesale, Wuhan City, China. One of the best way to find trusted drugs is molecular docking consideration of natural products as it is a cost-friendly and time-sufficient way. Honey bee natural products like pollen are rich in flavonoids, which show good bio-active features, so in silico screening of their components is worthy due to find antiviral candidates against COVID-۱۹ main protease. In this research, molecular docking simulations of pollen components conducted with the active site of COVID-۱۹ main protease. Finally, ۱۱۰ compounds and ۱۰ marketed drugs as standard were rigidly docked into active site of main protease and then those compounds with lowest binding energies were chosen for flexible docking in order to investigation of antiviral drugs against COVID-۱۹.

Keywords:

Covid-۱۹ , molecular docking , drug discovery , natural products