Record Details

A geometry optimization and molecular electrostatic potential mapping study of structure-activity relationship for some anti-Alzheimer agents

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title A geometry optimization and molecular electrostatic potential mapping study of structure-activity relationship for some anti-Alzheimer agents
 
Creator Kushwaha, P S
Shukla, M K
Mishra, P C
 
Description 101-106
Molecular geometries
of some substituted (pyrroloamino)pyridines which possess anti-Alzheimer
activity were optimized and potential-derived CHelpG point charges were computed
using ab initio SCF molecular orbital approach employing the 3-21 G
basis set. AM I molecular orbital calculations were performed using these
optimized geometries and thus optimized Hybridization Displacement Charges
(HOC) combined with Lowdin charges continuously distributed in three dimension
were obtained. Molecular electrostatic potential (MEP) maps of the molecules
were obtained in two ways: (i) using the HOC-based model with the help of which
MEP minima near the molecules were located, and (ii) using the CHelpG point
charges, MEP values on the van der Waals surfaces of the molecules were
computed. The MEP maps computed using both the methods have negative MEP
regions near the pyridine nitrogen atom which appears to be the main binding
site of the molecules with the appropriate receptor. Both electrostatic
interaction and lipophilic association between these molecules and the receptor
appear to contribute to biological activity.
 
Date 2012-12-31T19:06:51Z
2012-12-31T19:06:51Z
1999-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/15428
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.36(2) [April 1999]