Pharmacophore modeling studies on anti-inflammatory butenolides

In order to understand the essential structural features for COX (Cyclooxygenase) inhibitors, three-dimensional pharmacophore hypothesis were built on the basis of a set of known COX inhibitors selected from literature using PHASE program. Four point pharmacophore with one hydrogen bond acceptor (A), three aromatic rings (R) as pharmacophoric features were developed. Amongst them the pharmacophore hypothesis ARRR14 yielded a statistically significant 3D-QSAR model with 0.811 as R2 value and was considered to be the best pharmacophore hypothesis. The developed pharmacophore model was externally validated by predicting the activity of test set molecules. The squared predictive correlation coefficient of 0.96 was observed between experimental and predicted activity values of test set molecules.

Author(s): Sukhbir L. Khokra, Asif Husain, Jyoti, Sandeep Jain

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