Table 1.

Best five compounds pose at the nsp13 catalytic sites with predicted inhibition constant (Ki).

Sr. No.	Compounds	Autodock Vina Binding affinity score	Autodock Free energy of binding kcal/mol	Inhibition constant (Ki)	Hydrogen bond interactions	Van der Waal interactions
1	26-Deoxyactein	−10.1	−9.07	223.38 nM	GLY289, THR288, LYS290, GLY287, GLY540, ARG445, LYS325, LEU324	GLU321, SER291, ALA318, PRO285, PRO286, LYS322, TYR326
2	21-Hydroxyisoglabrolide	−9.7	−8.21	965.44 nM	LYS290, THR288, GLY289, ARG445	GLU321, ALA318, SER291, GLY540, LYS322, GLU542, GLY287
3	25-O-Anhydrocimigenol 3-O-alpha-l-arabinopyranoside	−9.7	−7.7	2.26 uM	ARG444, Pi-Alkyl: ALA315, ALA314, ALA318, HIS292	GLU263, LYS322, SER291, GLY289, GLY287, ARG445, LYS290ASP376, GLY540, GLU377, SER312
4	Timosaponin A-I	−9.7	−7.36	4.04 uM	GLU377, LYS290	ASP376, ALA315, ALA318, SER291, LYS322, GLY289, GLY287, GLY287, ARG444, LYS467, GLU542, ARG445, GLN406, GLY540, GLN539
5	25-O-Anhydrocimigenol 3-O-beta-d-xylopyranoside	−9.5	−8.28	852.68 nM	GLU321, GLY289, THR288, LYS290, GLY287, ARG445, GLY540	ALA318, SER291, PRO285, PRO286, LYS322, LYS325