Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites

Ibrahim, A.A. and Abdalrazaq, E.A. and Ibrahim, M.A. and Yahya, R. and Sulliman, E.A. (2012) Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites. Asian Journal of Chemistry, 24 (1). pp. 269-272. ISSN 09707077

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Abstract

The electronic properties of antipyrine and its metabolites have been investigated theoretically by the different methods of semi-empirical (AM1, MNDO/3 and PM3) and ab initio at STO-3G level calculations. These metabolites are of much interest due to their biological and medical importance. The charges, HOMO, LUMO, hardness (η), electronic chemical potential (μ) and global electrophilicity index (�) were determined. The metabolites of A4 (according to MNDO/3) and A6 (according to AM1, PM3 and ab initio) have relatively low LUMO-HOMO differences indicating that these compounds would be the most reactive metabolites.

Item Type: Article
Uncontrolled Keywords: Antipyrine Drug design HOMO Metabolism QSAR
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Dept of Chemistry
Depositing User: miss munirah saadom
Date Deposited: 05 Jul 2013 07:20
Last Modified: 05 Jul 2013 07:20
URI: http://eprints.um.edu.my/id/eprint/6748

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