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Abstract

QSAR Analysis Of 4,5-Diarylpyrroles With Cyclooxygenase-2 Inhibitory Activity

Author(s): O Silakari, A Dixit, D. V Kohli, S. C Chaturvedi

A series of antiinflammatory 4,5-diarylpyrroles was subjected to quantitative structure activity relationship analysis. The effect of structural modification in 4,5-diarylpyrroles on their COX-2 inhibition potential was analysed by quantitative structure activity relation (QSAR) analysis using the software Cerius2 3.5. Special emphasis was laid on various electronic, spatial and thermodynamic descriptors at the minimum energy conformation. Out of several electronic, spatial and thermodynamic descriptors investigated on the COX-2 inhibitory potential of substituted 4,5-diarylpyrroles, PMI, ROG and MR showed appreciable correlation with COX-2 inhibitory potential. These investigations will further help in rationalizing the design of new molecules.

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