Premium
A 3D‐QSAR Study of Celebrex‐Based Pdk1 Inhibitors Using Comfa Method
Author(s) -
Wang WenHung,
Je. R.,
Wang YiChing,
Sun YingChieh
Publication year - 2009
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200900010
Subject(s) - chemistry , quantitative structure–activity relationship , quantum chemical , computational chemistry , stereochemistry , molecule , organic chemistry
A 3D‐QSAR study of celebrex‐based compounds of PDK1 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 q 2 values of correlation in the range from 0 to 0.8. The low q 2 values should be mainly due to the narrow span of biological activity. Calculations for several subsets of 11–13 compounds gave high q 2 values, with 0.5–0.8. Factors affecting the results of the calculations are discussed. Calculated results with high q 2 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.