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Molecular structure-activity relationship study of some non-steroidal antiinflammatory agents using electrostatic potential mapping

Mohan, CG and Mishra, PC (2000) Molecular structure-activity relationship study of some non-steroidal antiinflammatory agents using electrostatic potential mapping. In: Indian Journal of Biochemistry & Biophysics, 37 (4). pp. 268-272.

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Official URL: http://www.niscair.res.in/ScienceCommunication/Res...

Abstract

A series of 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetic acids (DOAA) which are known to be anti-inflammatory agents were studied. The geometries of some of the molecules obtained from X-ray crystallography were used in the calculations as such while the geometries of their derivatives were obtained by local, partial geometry optimization around the Sites of substitution employing the AMI method, keeping the remaining parts of the geometries the same as those in the parent molecules. Molecular electrostatic potential (MEP) mapping was performed for the molecules using optimized hybridization displacement charges (HDC) combined with Lowdin charges, as this charge distribution has been shown earlier to yield near ab initio quality results. A good correlation has been found between the MEP values near the oxygen atoms of the hydroxyl groups of the carboxy groups of the molecules and their anti-inflammatory activities. The result is broadly in agreement with the model proposed earlier by other authors regarding the structure-activity relationship for other similar molecules.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 09 Sep 2010 12:07
Last Modified: 09 Sep 2010 12:07
URI: http://eprints.iisc.ernet.in/id/eprint/32104

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