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

Table 5

Molecular docking study of drugs as HIV-IN inhibitors.

Integrase inhibitors	Lowest binding energy (kcal/mol)	Ki (μM)	Amino acid	H-bond interaction	Distance (Å)
Raltegravir	−6.98	7.68	Asp64	OD1----23HN	2.12
			Asp116	OD2----23HN	1.96
			Glu152	HA----12O	2.14
			Asn155	HD21----12O	2.04
			Asn155	H21----1O	1.95
Elvitegravir	−7.20	5.25	Leu63	O----21HO	1.99
			Asp64	OD2----27HO	1.87
			Asp64	OD1----21HO	1.89
			Asp116	HN----27OH	1.89
			Gln148	HG2----19O	1.96
			Glu152	HB1----30F	2.12
Dolutegravir	−6.51	17.62	Asp64	HB2----1O	1.90
			Gln148	OE1----15H3C	2.37
			Glu152	HG2----18O	2.11
			Asn155	HD21----18O	1.84
			Asn155	HD21----19OH	2.15
			Lys159	HD23----29F	2.04