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Abstract

A 3D QSAR Analysis Of Some Antiinflammatory 3,5-di-Tert-Butyt-4-Hydroxystyrene Derivatives

Author(s): S Ajmani, S. C Chaturvedi

In search of new potent NSAIDs, It was considered of interest to investigate a 3D QSAR analysis of some antiinflammatory 3,5-di-tert-butyl-4-hydroxystyrene derivatives. To investigate relationship molecular shape analysis has been used as a 3D QSAR formalism. Molecular modelling software Cerius2 was used to study 3D QSAR. The analysis resulted In the following 3D QSAR equation which can be used for prediction of antiinflammatory activity of new molecules. log (BA) = 0.827(0.283) Fo + 0.007 (0.002) Energy - 0.489(0.156) ROG - 0.114(0.038) DIPOLE + 3.756 n=17 r2=0.762 r=0.873 f=9.604 s=0.197 press=0.921 cvr2=0.622 bsr2=0.764.