A 3D-QSAR study of celebrex-based PDK1 inhibitors using CoMFA method

Wen Hung Wang, N. R. Jena, Yi Ching Wang, Ying Chieh Sun

Research output: Contribution to journalArticle

Abstract

A 3D-QSAR study of celebrex-based compounds of PDKl inhibitors using comparative molecular field analysis (CoMFA) was carried out. The structures of the compounds were obtained using quantum chemistry calculation. CoMFA calculations for a number of grouped subsets of compounds gave q2 values of correlation in the range from 0 to 0.8. The low q2 values should be mainly due to the narrow span of biological activity. Calculations for several subsets of 11-13 compounds gave high q2 values, with 0.5-0.8. Factors affecting the results of the calculations are discussed. Calculated results with high q2 values suggest that further chemical modifications of the compounds could lead to enhanced activity and could be an aid in the design of celebrex-based cancer drugs.

Original languageEnglish
Pages (from-to)59-64
Number of pages6
JournalJournal of the Chinese Chemical Society
Volume56
Issue number1
DOIs
Publication statusPublished - 2009 Jan 1

Keywords

  • 3D-QSAR
  • Cancer
  • Celebrex
  • CoMFA
  • PDKl inhibitor

ASJC Scopus subject areas

  • Chemistry(all)

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