Quantitative structure-activity relationships for anticancer activity of 2- phenylindoles using mathematical molecular descriptors

Subhash C Basak, Qianhong Zhu, Denise Mills

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)98-108
Number of pages11
JournalCurrent computer-aided drug design
Volume7
Issue number2
StatePublished - May 26 2011

Keywords

  • Anticancer activity
  • Breast cancer
  • Mathematical molecular descriptors
  • Phenylindole
  • Ridge regression
  • Tubulin

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