Table 4.

Docking results of the lead hits with SARS CoV-2 main protease.

S.no.	Molecules	Binding energy (kcal/mol)	Interaction energy (kcal/mol)	Inhibition constant (Ki value)	No. of H-bonds	Residues involved in H-bonding
1	Sesamin	−8.93	−10.21	285.02nM	4	Ser144, Cys145, Gln189, Gln192
2	Galangin	−6.47	−9.24	18.23μM	3	Glu166 (1), Gln192(2)
3	Ellagic acid	−7.9	−11.17	1.62μM	5	His164, Cys145, Glu166, Arg188, Thr190
4	Capsaicin	−7.16	−11.715	5.61μM	4	Glu166, Gln189, Thr190, Gln192
5	Epicatechin	−6.68	−10.631	12.77μM	8	Leu141, Gly143, Cys145, His163, His164, Glu166, Gln189(2)
6	Carmofur	−5.93	−7.564	45.32 μM	4	Glu166, Arg188, Thr190, Gln192 (significant interaction with Cys145)