Table 1.

Structure-based virtual screening results of natural molecules from the ZINC database against the TMPRSS2 active site (top 10 hits)

Zinc ID	Docking Score	Glide energy	Glide evdw	Glide ecoul	Glide emodel	Residue interactions
						H-bond	Pi-Pi stacking	Salt bridge
Nafamostat	−6.075	−25.636	−16.027	−9.609	−32.630	Asp180, Gly209	–	Asp180
ZINC000095912839	−8.654	−49.547	−38.614	−10.934	−64.129	Asp180, Gln183, Ser186, Gly209	–	–
ZINC000085597504	−8.538	−55.714	−42.66	−13.054	−77.883	Gly184, Gly207, Val218	–	–
ZINC000001507228	−8.454	−52.009	−38.316	−13.693	−72.394	Val25, His41, Gly184, Val218, Gly209	–	–
ZINC000095099473	−8.377	−33.502	−22.058	−11.444	−51.691	His41, Gly207, Val218	–	–
ZINC000059086766	−8.062	−51.482	−35.828	−15.654	−70.321	Val25, His41, Gly184, Gly209	–	–
ZINC000000526288	−7.864	−52.835	−44.701	−8.134	−70.813	Val25, Gly184, Gly209	His41	–
ZINC000069482080	−7.861	−37.677	−25.805	−11.872	−45.095	His41, Ser186, Gly209	–	–
ZINC000001532029	−7.853	−45.543	−35.285	−10.258	− 56.79	Gln183	–	–
ZINC000000077285	−7.696	−34.059	−26.096	−7.963	−42.861	Ser186	–	Asp180
ZINC000000038256	−7.666	−49.107	−38.728	−10.379	−62.49	Gly207, Lys87	–	–