Table 1.

Virtual screening hits, their binding free energies, and theoretical inhibition constants (at T = 310.15 K).

Compound	Class	ΔG [kcal/mol]	Ki [μM]
Dioscin	Saponine glycoside	−9.8	0.122
Zeaxanthin	Carotenoid	−8.9	0.527
Glycyrrhizic acid	Saponine glycoside	−8.8	0.620
Ginsenoside Rg3	Saponine glycoside	−8.6	0.858
Robinin	Flavone glycoside	−8.6	0.858
Amentoflavone	Biflavonoid	−8.5	1.009
Hypericin	Naphthodianthrone	−8.5	1.009
Procyanidin A2	Proanthocyanidin	−8.5	1.009
Procyanidin C1	Proanthocyanidin	−8.2	1.642
Aescin	Saponine glycoside	−8.2	1.642

The inhibition constants were obtained with the Autodock Vina software as described in the Section 3.1.3.