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2D-QSAR study of indomethacin ester derivatives as cyclooxygenase-2- inhibitors

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Author(s): Kant Geeta | Parate Anupama | Chaturvedi S

Journal: Indian Journal of Pharmaceutical Sciences
ISSN 0250-474X

Volume: 68;
Issue: 6;
Start page: 826;
Date: 2006;
Original page

ABSTRACT
Cyclooxygenase-2 inhibitors of indomethacin ester derivative series were subjected to quantitative structure activity relationship analysis with an attempt to derive and understand a correlation between the biological activity as dependent variable and various descriptors as independent variables. Several statistical regression expressions were obtained using multiple linear regression analysis. The analysis resulted in the following 2-D equation, which suggests that, BA = (0.8098) MR + (-0.0385) FR(-0.7764) F(-5.8964), n = 20, r = 0.912, r² = 0.831, f = 7.133, t = 2.671, std = 0.64. The cyclooxygenase-2 inhibition by ester derivatives of indomethacin is highly correlated with the thermodynamic (MR) and sterimol (B5, L) parameters, which in turn describes the importance of steric effect, indicating that a lipophilic bulkier group width-wise is required for good biological activity. This study can help in rational drug design and synthesis of new selective cyclooxygenase-2 inhibitors with predetermined affinity.
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