In‐silico analysis via molecular docking study to identify the better potent inhibitor for the main protease (Mpro) of SARS‐COV‐2
Sourav Majumdar, Suvankar Karmakar, Anup Pramanik · Journal of Scientific Enquiry · 2022
In the end of the year 2019, a new strain of virus, named as COVID-19 was identified in the Wuhan city of China. As there are no specific treatment of drugs available in the market, people are searching for new drugs for combating COVID-19 disease. In our current research work, we have taken main protease (Mpro) as the receptor molecule (PDB ID 6LU7) and performed molecular docking study with various ligands like quercetin, chalcone, flavanone, hinokiflavone, isoflavone, robustaflavone, salannin, nafamostat and nimbosterol to understand the the mode of interaction which is helpful for designing new drugs for treating the virus. We have also done ADME (Absorption, Desorption, Metabolism and Excreation) property studies of the respective ligands. Our studies reveal that robustaflavone is the best potent inhibitors against the COVID-19 virus. However further researches are needed to investigate their potential medicinal use.