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

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Title Molecular structure-activity relationship study of some non-steroidal antiinflammatory agents using electrostatic potential mapping
 
Creator Mohan, C Gopi
Mishra, PC
 
Description 268-272
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 AM1
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.
 
Date 2013-07-16T08:52:09Z
2013-07-16T08:52:09Z
2000-08
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/19832
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.37(4) [August 2000]