Volume 20 No 1 (2022)
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Quantitative structure activity relationships studies of Anti-Inflammatory Agents: Pyrazole Derivatives
E.Shivrani, Dr. Sayyed Mateen, Dr. Srikanth Kalakoti
Abstract
It is an effort to develop best anti-inflammatory drugs, a QSAR analysis using a set of 3D descriptors was performed on a series of Pyrazole derivatives acting by inhibition of inflammation. QSAR models that were derived from the study were found to be statistically significant with a good predicting ability. The results obtained from the study justify the uses of 3D descriptors for exploring the requirements of binding of Pyrazole derivatives to the p38 kinase, responsible for the action against the inflammatory kinines. The physico-chemical descriptors and indicator variables were correlated with the biological activity. An attempt has been made here to search new scaffold with added attributes as p38 kinase inhibitor employing ligand based Pharmacophore development and virtual screening. The model was validated by predicting activity of training set consisting 150 diverse set of molecules which showed predictive r2 0.4.
Keywords
QSAR,Anti-inflammatory,Pyrazole,p38kinase.
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