In Silico and In Vitro Comparison of HIV-1 Subtypes B and CRF02_AG Integrases Susceptibility to Integrase Strand Transfer Inhibitors

Table 2

Docking binding energies of RAL, ELV and L731,988 on the HIV-1 IN from B and CRF02_AG strains predicted by Autodock and Glide. The targets are the IN model with one Mg²⁺ cation in the active site (apo state, models 1 and 2) and IN·DNA model with two Mg²⁺ cations (holo state, models 3 and 4).

Target		The free binding energies (kcal/mol)
	Inhibitor	Autodock	Glide
IN B (apo)	RAL	−6.83	−8.05
	ELV	−8.22	−7.42
	L731,988	−7.81	−8.49
IN CRF02_AG (apo)	RAL	−6.65	−7.68
	ELV	−8.72	−8.20
	L731,988	−8.31	−7.85
IN·DNA_B (holo)	RAL	−11.43	−10.22
	ELV	−12.45	−9.17
	L731,988	−11.50	−8.73
IN·DNA CRF02_AG (holo)	RAL	−11.11	−9.98
	ELV	−13.45	−9.16
	L731,988	−11.93	−8.82
IN^* B (holo)	RAL	−8.29	−8.36
	ELV	−11.62	−8.92
	L731,988	−12.19	−8.96
IN^* CRF02_AG (holo)	RAL	−7.98	−8.46
	ELV	−11.80	−8.93
	L731,988	−11.58	−8.82