Pemodelan Hubungan Muatan Atom Bersih dengan Aktivitas Senyawa Turunan Metronidazol Ariloksi sebagai Antikanker Payudara dengan Metode AM1

Abstract

An analysis study of the relationship between the net atomic charge modeling of 13 aryloxy metronidazole derivative compounds as anti-breast cancer has been carried out, which aims to obtain the net atomic charge value and the HKSA equation. The net atomatic charge value is obtained using the Hyperchem application an the method used is the semi-empirical method of Austin Model 1 by performing geometry optimization. The best equation model selection is done by means of statistical correlation analysis and multilinear regression with the Backward. From the research results, model 1 is the best model with the equation Log IC50 = 513.579 -(442.279*qC1) + (235.76*qC5) -(1078.35*qN7) -(338.631*qO8) -(259.132*qC10) -(505.729*qC11) + (57.591*qO12) dengan n= 7; R= 0.938; R 2 = 0.87; SE= 0.1546; Sig= 0.044; PRESS= 0.119.This study show that the atomic positions of C10 and C11 are the active centers of aryloxy metronidazole derivative compounds so that at this position the substituents have more potential to increase breast cancer activity.