Evaluation of Anti-HIV-1 Integrase and Anti-Inflammatory Activities of Compounds from Betula alnoides Buch-Ham

Table 4

Molecular docking results of pure compounds from B. alnoides.

Compounds	Lowest binding energy (kcal/mol)	Ki	Amino acid	H-bond interaction	Distance (Å)
Betulinic acid (1)	−5.36	118.36 μM	Asp64	OD2---3-HO	2.20
			Thr66	OG1---28-HO	1.92
			Lys159	HZ3---28-OH	1.64
Betulin (2)	−5.75	72.26 μM	Asp64	OD2---28-HOCH2	2.20
			Thr66	OG1---3-HO	1.90
			His67	HN---3-OH	2.37
			Lys159	HZ3---3-OH	1.78
Lupeol (3)	−3.28	3.95 mM	Gln148	OE1---3-HO	1.97
Oleanolic acid (4)	−3.53	2.59 mM	Thr66	OG1---28-HO	1.68
			Gln148	OE1---3-HO	1.89
Ursolic acid (5)	−3.68	1.52 mM	Gln148	OE1---3-HO	1.84
			Lys159	HZ3---28-OH	1.63