Phytoconstituents of zingiber officinale targeting host-viral protein interaction at entry point of sars-COV-2: A molecular docking study

ABSTRACT

Current COVID 19 outbreak is a critical issue in safeguarding public health worldwide. The lack of prophylactic drugs, vaccine and effective antiviral and other supporting therapies has prompted researchers to look for promising leads against the virus. Metabolic pathways and biochemicals involved in pathophysiology of SARS-CoV-2 can be targeted to find out effective inhibitor molecules acting at the entry point of infection. SARS-CoV-2 uses their Spike protein to dock at ACE2 and the serine protease, TMPRSS2 of host cell for Spike protein priming to get entry into the host cell. In the present study phytochemicals from Zingiber officinale were evaluated to find their binding with these proteins by conducting ligand-receptor binding docking study with AutoDockVina. The structures were observed by visualizing softwares Pymol to determine unique amino acids of receptor proteins. Physicochemical properties of phytochemicals and chemotherapeutic markers were assessed with Molinspiration tool. Docking study revealed that Gingerenone (-5.87 kcal/mol) and Zingiberene (-5.77 kcal/mol) have shown effective binding affinity towards ACE2. Shoagol (-5.72 kcal/mol), Zingerone (-5.79 kcal/mol) and Zingiberene (-5.52 kcal/mol) have shown higher binding with extracellular domain of serine protease TMPRSS2. Zingiberene scored significant binding energy of -6.23 kcal/mol with Spike protein of SARS-CoV-2. This study provides an evidence base to the experiential learning about use of Zingiber officinale in microbial infections. Once further validated, it may lead to development of herbal based anti-viral adjuvants. © 2020, DESIDOC.