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

Fingerprint

Celecoxib
Set theory
Lead compounds
Quantum chemistry
Chemical modification
Bioactivity
Pharmaceutical Preparations

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Wang, Wen Hung ; Jena, N. R. ; Wang, Yi-Ching ; Sun, Ying Chieh. / A 3D-QSAR study of celebrex-based PDK1 inhibitors using CoMFA method. In: Journal of the Chinese Chemical Society. 2009 ; Vol. 56, No. 1. pp. 59-64.
@article{3c94b2a3c094437891bde5d046ee1ab8,
title = "A 3D-QSAR study of celebrex-based PDK1 inhibitors using CoMFA method",
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.",
author = "Wang, {Wen Hung} and Jena, {N. R.} and Yi-Ching Wang and Sun, {Ying Chieh}",
year = "2009",
month = "1",
day = "1",
doi = "10.1002/jccs.200900010",
language = "English",
volume = "56",
pages = "59--64",
journal = "Journal of the Chinese Chemical Society",
issn = "0009-4536",
publisher = "Chinese Chemical Society",
number = "1",

}

A 3D-QSAR study of celebrex-based PDK1 inhibitors using CoMFA method. / Wang, Wen Hung; Jena, N. R.; Wang, Yi-Ching; Sun, Ying Chieh.

In: Journal of the Chinese Chemical Society, Vol. 56, No. 1, 01.01.2009, p. 59-64.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A 3D-QSAR study of celebrex-based PDK1 inhibitors using CoMFA method

AU - Wang, Wen Hung

AU - Jena, N. R.

AU - Wang, Yi-Ching

AU - Sun, Ying Chieh

PY - 2009/1/1

Y1 - 2009/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=67249110864&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67249110864&partnerID=8YFLogxK

U2 - 10.1002/jccs.200900010

DO - 10.1002/jccs.200900010

M3 - Article

VL - 56

SP - 59

EP - 64

JO - Journal of the Chinese Chemical Society

JF - Journal of the Chinese Chemical Society

SN - 0009-4536

IS - 1

ER -