STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR)

Study on anti-HIV activity of diarylaniline derivative compounds by using quantitative structure-activity relationship (QSAR) has been done. The compounds structure and their anti-HIV activities were obtained from literature. Molecular and electronic parameters were calculated by Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. QSAR analysis was performed using multilinear regression method. The result shows that HF method can produce the best model as follows: log EC50 = 46.418 + (99.360 × qC4) – (67.189 × qC9) – (278.869 × qC15) + (782.466 × qC19) – (127.463 × qO7) n = 20; r = 0.815; SEE = 0.393; Fcal/Ftab = 4.185; PRESS = 2.160 Those model can predict a good inhibitory activity (log EC50) value of -0.3359 to compound N-(4′-Cyanophenyl)-5(4′′-cyanovinyl-2′′,6′′-dimethyl-phenoxy)-4-hydroxyethylbenzene-1,2-diamine).