In silico study on spice-derived antiviral phytochemicals against SARS-CoV-2 TMPRSS2 target
Pradeep Kumar Yadav, Amit Jaiswal, Rajiv Kumar Singh
Abstract
(Ginger) to find out whether they can prevent SARS-CoV-2 infection. Firstly, we predicted the structure of TMPRSS2 (transmembrane protease serine 2), a host protein that truncates spike protein of SARS-CoV-2 thereby facilitating its endocytosis, and then docked against its catalytic domain the selected phytochemicals and camostat (a well-known synthetic inhibitor of TMPRSS2). Thereafter, stability of seven best docked phytochemicals and camostat were scrutinized by Molecular Dynamic Simulation (MDS). MDS analysis indicated bisdemethoxycurcumin (BDMC), carvacrol and thymol as better inhibitors than the camostat due to their stable binding with TMPRSS2 in its oxyanion hole and inducing subtle modification in the spatial arrangement of the catalytic triad residues. Among these three phytochemicals, carvacrol appeared to be the best inhibitor, followed by BDMC, whereas thymol was least effective.