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Abstract
A Quantitative Structure - Activity Relationship Analysis Of Some Nimesulide Analogues Using Computer - Aided Molecular Modeling
Author(s): S. K Chakravarti, S Ajmani, Meena Tiwari, S. C Chaturvedi
The structures of a series of anti-inflammatory 2'-(2, 4-difluorophenoxy)-4' substituted methanesulfonilides were submitted to a molecular modeling software and after energy minimization and conformational analysis of the structures, a number of electronic, spatial and thermodynamic descriptors were calculated. The result of the quantitative structure-activity relationship (QSAR) analysis showed that the oral anti-inflammatory activity, as determined in the rat adjuvant arthritis model, was highly correlated with the X-component of the principal moment of inertia. Dipole moment of the molecules and energy of the highest occupied molecular orbital were also important in determining the activity of the molecules.
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