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

https://doi.org/10.22146/ijc.21295

Ihsanul Arief(1*), Ria Armunanto(2), Bambang Setiaji(3)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(*) Corresponding Author

Abstract


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; r2 = 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 N1-(4′-Cyanophenyl)-5-(4″-cyanovinyl-2″,6″-dimethyl-phenoxy)-4-hydroxyethylbenzene-1,2-diamine).

Keywords


diarylaniline; anti-HIV; QSAR

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DOI: https://doi.org/10.22146/ijc.21295

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