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Updated: Jun 2, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Quantitative structure-activity relationships for anticancer activity of 2-phenylindoles using mathematical molecular
Subhash C Basak1, Qianhong Zhu, Denise Mills
1Natural Resources Research Institute, University of Minnesota Duluth, 55811, USA. sbasak@nrri.umn.edu
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.
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