. Author manuscript; available in PMC: 2008 Sep 11.

Published in final edited form as: J Med Chem. 2007 Mar 21;50(8):1828–1839. doi: 10.1021/jm061304k

Table 6.

In vitro anti-HIV-1 activity of d-3′-F-C-d4G against wild type (WT) and M184V virus in human PBM cells using carbovir as positive control and correlation with calculated energy of complex (Inhibitor-TP) / HIV-RT after molecular dynamics simulations.

Compound	xxBRU (WT)		M184V		FI^b	ΔE_rel^c
	EC₅₀ (μM)	E_rel^a (Kcal/mol)	EC₅₀ (μM)	E_rel^a (Kcal/mol)
	d-3′-F-C-d4G 35	0.098	-270.2^d	3.8			84.9^d	38.8	-355.1^d
Carbovir	0.087	-310.0^d	0.20	-63.4^d	2.3	-246.6^d

E_rel = (Binding energy of inhibitor-TP) – (Binding energy of natural 2′-dNTP)

FI is the Fold Increase (EC₅₀ HIV-1_M184V / EC₅₀ HIV-1_xxBRU).

ΔE_rel = E_rel (WT) – E_rel (M184V).

These values were calculated based on the molecular dynamics results (refer to experimental section)