Table 2.

Binding free energy (kcal/mol) and the HIV protease inhibitory activity of selected hits from different reference drugs.

Ref Drug	S/N	Comp Code	ΔG (kcal/mol)	IC50 (µM)	% Inhibition
Lopinavir	1	HPS/001	−8.28	304.89	90.15
	2	HPS/002	−8.24	48.9	90.13
	3	HPS/003	−7.91	318.74	82.65
	4	HPS/004	−7.88	48.9	90.13
	5	Lopinavir	−7.80	203.69	90.12
Ritonavir	6	HPS/005	−8.98	7.79	59.07
	7	HPS/006	−8.63	31.17	59.8
	8	HPS/007	−8.57	36.33	60.78
	9	HPS/008	−8.54	14.58	59.48
	10	Ritonavir	−8.35	24.99	53.74
Fosamprenavir	11	HPS/009	−7.31	−14.7	65.58
	12	HPS/010	−7.15	6.80	65.59
	13	HPS/011	−6.97	6.80	65.59
	14	HPS/012	−6.91	−16.04	65.57
	15	Fosamprenavir	−6.88	39.79	65.65
Amprenavir	16	HPS/013	−6.96	0.14	54.98
	17	HPS/014	−6.85	0.14	54.98
	18	HPS/015	−6.76	134.14	70.70
	19	HPS/016	−6.72	66.22	66.11
	20	Amprenavir	−6.69	6.8	65.59
Atazanavir	21	HPS/017	−8.09	28.40	59.85
	22	HPS/018	−7.87	−18.12	52.71
	23	HPS/019	−7.68	168.45	54.00
	24	HPS/020	−7.64	−2.52	56.87
	25	Atazanavir	−7.63	7.88	52.48
Darunavir	26	HPS/021	−8.00	50.02	61.53
	27	HPS/022	−7.50	28.2	58.64
	28	HPS/023	−7.28	1.38	61.04
	29	HPS/024	−7.29	−18.51	58.39
	30	Darunavir	−7.01	−0.3	55.17
Nelfinavir	31	HPS/025	−7.94	−3.48	50.47
	32	HPS/026	−7.84	28.4	58.79
	33	HPS/027	−7.60	4.92	58.79
	34	HPS/028	−7.59	1.78	56.16
	35	Nelfinavir	−7.58	9.51	50.47