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

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 cha...

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Bibliographic Details
Main Authors: Ibrahim, A.A., Abdalrazaq, E.A., Ibrahim, M.A., Yahya, R., Sulliman, E.A.
Format: Article
Published: 2012
Subjects:
QD Chemistry
Online Access:http://eprints.um.edu.my/6748/
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Summary: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.

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