Table 1.

Binding energies and HIV-1 integrase inhibitory effect of 10 compounds from virtual screening.

Compd.	HIT ID	m.p. (°C) a	Lowest Binding Energy (kcal/mol)	Highest Binding Energy (kcal/mol)	Most Binding Energy (kcal/mol)	IC50 (μM) b
1	HIT101057921	173.4–175.3	−15.8	−11.4	−15.8	39.06 ± 1.21
2	HIT104550697	113.0–116.7	−15.3	−11.3	−15.3	33.01 ± 1.29
3	HIT104315479	159.7–163.2	−15.1	−14.5	−15.1	12.41 ± 0.07
4	HIT100811644	271.4–279.0	−13.4	−11.0	−13.4	18.52 ± 1.06
5	HIT106924020	164.7–167.8	−13.2	−8.8	−13.2	47.44 ± 1.45
6	HIT105485118	235.3–241.2	−13.2	−11.7	−13.1	22.63 ± 0.58
7	HIT105499167	147.0–148.2	−13.2	−9.4	−11.9	21.45 ± 0.26
8	HIT106066563	171.5–176.8	−13.1	−8.5	−12.7	28.16 ± 1.07
9	HIT101131099	239.0–240.1	−13.1	−9.7	−11.7	32.75 ± 0.83
10	HIT102924146	139.9–143.6	−12.9	−11.4	−12.9	22.25 ± 0.43
RAL	- c	154.3–157.9	−13.6	−8.9	−12.0	0.08 ± 0.04

^a Melting point. ^b Concentration required to inhibit the in vitro strand-transfer step of integrase by 50%. IC₅₀ values are average for three independent experiments. ^c Not applicable.