Many efforts have been made to model the anti-HIV activity of HEPT derivatives in the past using 2D, 3D, and holographic (HQSAR) methods
Quantitative structure activity relationship studies were carried out in order to build models for the estimation of binding affinities ([DELTA][G.sub.b]) of HEPT and nevirapine analogues with reverse transcriptase [14].
In continuation to these studies we now report modeling of anti-HIV activity of 1-[2-Hydroxyethoxy) methyl]6-(phenylthio)-thymine (HEPT) derivatives (Figure 1) using graph theoretical descriptors in which distances and connectivity have been considered.
Inter girls -
Hept (80H, HJ, SP, 200, LJ, JT, 800): 1 K Marchant (W Yorks) 4521; 2 J Hansom (North'd) 4294 (11.9, 1.60, 9.38, 26.0, 5.46, 21.71, 2:49.3); 3 S Brookes (W Yorks) 3948; 5 N Burlinson (Dur) 3418 (27.2 200, 4.74 LJ, 2:25.0 800); 10 C Sadler (North'd) 2898; 12 K Johnson (North'd) 2670; 13 J Wood (Dur) 2666.
Compound 6a: [sup.1]H NMR (500 MHz, CD[Cl.sub.3]): [delta] 1.20 (d, 6 H, J = 7.0 Hz, C[H.sub.3], i-Pr), 3.21 (hept, 1 H, J = 7.0 Hz, CH, i-Pr), 5.50 (br s, 1 H, OH), 6.61 (d, 1 H, J = 8.6 Hz, H-5), 7.11 (dd, 1 H, J = 2.4 Hz, J = 8.6 Hz, H6), 7.28 (d, 1 H, J = 2.4 Hz, H-2).
Compound 7: [sup.1]H NMR (500 MHz, CD[Cl.sub.3]): [delta] 1.08 (d, 18 H, J = 7.5 Hz, C[H.sub.3], TiPS), 1.25 (hept, 3 H, J = 7.5 Hz, CH, TiPS), 3.95 (s, 2 H, C[H.sub.2], Bn), 6.69 (d, 1 H, J = 8.5 Hz, H-5), 7.09 (d, 1 H, J = 2.6 Hz, H-2), 7.15 (m, 3 H, CH, Bn), 7.16 (dd, 1 H, J = 2.6 Hz, J = 8.5 Hz, H-6), 7.25 (m, 2 H, CH, Bn).