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

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

doi:10.1002/jccs.200900010

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

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

Department of Pharmacology

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	59-64
Number of pages	6
Journal	Journal of the Chinese Chemical Society
Volume	56
Issue number	1
DOIs	https://doi.org/10.1002/jccs.200900010
Publication status	Published - 2009

All Science Journal Classification (ASJC) codes

General Chemistry

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1002/jccs.200900010

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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.",

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AU - Sun, Ying Chieh

PY - 2009

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

Abstract

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