Table 2.

Post-docking binding free energy MM-GBSA.

S/N	Compounds	ΔGbind (Kcal/mol)	ΔGbind Coulomb	ΔGbind Covalent	ΔGbind Hbond	ΔGbind Lipo	ΔGbind Solv_GB	ΔGbind vdW
1	Schaftoside	−53.82	−105.30	4.75	−3.94	−14.50	104.01	−38.84
2	Quercetin	−51.18	−108.83	3.09	−4.08	−7.09	99.99	−34.25
3	Luteolin	−50.16	−106.68	3.92	−4.00	−7.15	98.29	−34.54
4	Kaempferol	−48.98	−54.62	2.59	−2.82	−7.47	45.40	−32.07
5	Catechin	−46.06	−38.81	5.63	−3.78	−10.75	29.20	−27.06
6	Orientin	−44.71	−105.43	6.94	−4.21	−7.89	106.38	−40.50
7	Cryptochlorogenic acid	−44.33	1.30	3.08	−4.25	−14.08	0.33	−30.71
8	6-Glycosylapigenin	−44.14	−41.27	−0.32	−2.75	−10.51	39.04	−28.34
9	Chlorogenic acid	−42.13	−37.79	1.41	−3.70	−9.34	28.43	−21.14
10	Iso-orientin	−39.86	−36.48	0.57	−2.78	−10.21	38.72	−29.68
11	Apigenin	−36.23	−22.21	1.94	−2.45	−6.61	24.53	−31.41
12	Taxiphyllin	−35.69	−89.60	7.05	−3.43	−8.72	95.79	−36.78
13	Ferulic acid	−32.28	−14.98	1.54	−3.91	−11.36	26.00	−29.57
14	p-Coumaric acid	−25.85	−15.44	1.07	−3.70	−10.12	28.13	−25.78
15	Benzoic acid	−24.22	−17.11	0.42	−3.72	−6.04	19.88	−17.64