Quantitative Structure-Activity Relationships for Anticancer Activity of 2- Phenylindoles Using Mathematical Molecular Descriptors

Subhash      C. Basak; Qianhong      Zhu; Denise      Mills

Abstract

Calculated atom pairs (APs) and a set of 369 topological indices (TIs) calculated by POLLY, Triplet, and Molconn-Z software were used to develop QSARs for anticancer activity of a group of 2-phenyl indoles. The TIs included both topostructural (TS) and topochemical (TC) indices. Results show that ridge regression using TS indices, TC indices, and atom pairs produced high-quality models for the prediction of anticancer activity of a set of 89 phenylindole derivatives. Quality of QSARs derived in this paper is comparable or superior to both CoMFA and other statistical models reported for 2-phynylindoles in the earlier published literature. Easily calculated molecular descriptors like TIs and APs used in this paper may find application in the QSAR and in silico prediction of bioactivity of new phenylindole derivatives.

Keywords: Breast cancer, anticancer activity, phenylindole, tubulin, mathematical molecular descriptors, ridge regression, topological indices, topostructural indices, topochemical indices triglycerides, QSAR, CoMFA