Quantitative Structure-Activity Relationship of 3-Thiocyanate-1H-Indoles Derived Compounds as Antileukemia by AM1, PM3, and RM1 Methods

Cancer is a disease with fatal consequences; thus, searching for innovative compounds anticancer properties remains an active pursuit. One of the highly promising candidates compound derived from 3-thiocyanato-1H-indoles. However, number derivative currently limited. A quantitative structure and activity relationship (QSAR) study was conducted on derivate 3-thiocyanato-1H-indoles to establish equations that predict more effective derivatives. This aims compare effectiveness AM1 (Austin Model 1), PM3 (Parameterized 3), RM1 (Recife 1) semiempirical methods, which are new techniques implemented in Hyperchem version 8.0. Twenty experimental data were used, 16 derivatives 3-thiocyanate-1H-indoles as regression (fitting) four derivates test compounds. QSAR analysis performed based multiple linear calculations by plotting IC50 (µM) dependent variable descriptors independent variable. The best equation obtained calculation method following equation: = -1.705 + 0.511(Delta) 0.346(Dipol) 18.287(qC9) – 0.645(Log P) 13.952(qC6), n =20; r =0.814; r2 =0.662; standard error (SE) =1.044; Fcount/Ftable =1.851; PRESS =15.219.