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

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dc.contributor.authorKushwaha, P Sen_US
dc.contributor.authorShukla, M Ken_US
dc.contributor.authorMishra, P Cen_US
dc.date.accessioned1999-04-05en_US
dc.date.accessioned2009-05-27T09:53:04Z
dc.date.available1999-04-05en_US
dc.date.available2009-05-27T09:53:04Z
dc.date.issued1999-04-05en_US
dc.description.abstractMolecular 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 3-21G basis set. AM1 molecular orbital calculations were performed using these optimized geometries and thus optimized Hybridization. Displacement Charges (HDC) combined with Löwdin charges continuously distributed in three dimension were obtained. Molecular electrostatic potential (MEP) maps of the molecules were obtained in two ways: (i) using the HDC-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.en_US
dc.description.affiliationDepartment of Physics, Banaras Hindu University, Varanasi, India.en_US
dc.identifier.citationKushwaha PS, Shukla MK, Mishra PC. A geometry optimization and molecular electrostatic potential mapping study of structure-activity relationship for some anti-Alzheimer agents. Indian Journal of Biochemistry & Biophysics. 1999 Apr; 36(2): 101-6en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/28848
dc.language.isoengen_US
dc.source.urihttps://https://www.niscair.res.in/ScienceCommunication/ResearchJournals/rejour/ijbb/ijbb0.aspen_US
dc.subject.meshAlzheimer Disease --drug therapyen_US
dc.subject.meshElectrochemistryen_US
dc.subject.meshPyridines --therapeutic useen_US
dc.subject.meshStructure-Activity Relationshipen_US
dc.titleA geometry optimization and molecular electrostatic potential mapping study of structure-activity relationship for some anti-Alzheimer agents.en_US
dc.typeJournal Articleen_US
dc.typeResearch Support, Non-U.S. Gov'ten_US
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