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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. June 2002, Volume 1, Number 6, 310-318 |
QSAR of Cyclooxygenase-2 (COX-2) Inhibition by 2,3-Diarylcyclopentenones Based
on MEDV-13
Shu-Shen Liu, Hai-Ling Liu, Yun-Yu Shi, and Lian-Sheng Wang
Internet Electron. J. Mol. Des. 2002, 1, 310-318
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Abstract:
A molecular electronegativity distance vector based on 13 atomic
types (MEDV-13) is employed to describe the chemical structures of a
series of selective cyclooxygenase-2 (COX-2) inhibitors,
2,3-diarylcyclopentenones (DAPs) including rofecoxib (MK-0966)
and celecoxib (SC-58635), and develop the quantitative
structure-activity relationships (QSAR) between the MEDV-13
descriptors and the biological activities (pIC50) of the inhibitory
molecules. Using multiple linear regression (MLR), a 4-variable linear
model for the training set of 18 DAPs is developed, with the
correlation coefficient and the root mean square error 0.9798 and
0.137 in calibration and 0.9539 and 0.209 in leave-one-out prediction,
respectively.
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