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

Author(s): Geeta Kant1, Anupama Parate2, SC Chaturvedi3
1 Krupanidhi College of Pharmacy, No-5 Sarjapur Road, Koramangala, Bangalore-560 034, India 2 VNS Institute of Pharmacy, Vidya Vihar, Barkheda Nathu Road, Neelbud, Bhopal-462 044, India 3 Devi Ahilya Vishwavidyalaya, Takshashila Parishar, Kandawa Road, Indore-452 002, India

Correspondence Address:
Geeta Kant Krupanidhi College of Pharmacy, No-5 Sarjapur Road, Koramangala, Bangalore-560 034 India E-mail: [email protected]

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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