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Vol. 24 No. 1 (2012): Vol 24 Issue 1

Quantum Chemical Calculations (QSAR) of Antipyrine Drug and Its Metabolites

Ammar A. Ibrahim
Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia
Eid A. Abdalrazaq
Department of Chemistry, College of Science, Al-Hussein Bin Talal University, Ma'an, Jordan
Maher A. Ibrahim
Department of Biochemistry, College of Medicine, University of Mosul, Mosul, Iraq
Rosiyah Yahya
Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia
Entesar A. Sulliman
Department of Chemistry, College of Science, University of Mosul, Mosul, Iraq

Corresponding Author(s) : Ammar A. Ibrahim

dr.ammar_1974@yahoo.com

Asian Journal of Chemistry, Vol. 24 No. 1 (2012): Vol 24 Issue 1

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 (h), electronic chemical potential (μ) and global electrophilicity index (w) 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.

Keywords

Antipyrine Metabolism QSAR Drug design HOMO
A. Ibrahim, A., A. Abdalrazaq, E., A. Ibrahim, M., Yahya, R., & A. Sulliman, E. (2011). Quantum Chemical Calculations (QSAR) of Antipyrine Drug and Its Metabolites. Asian Journal of Chemistry, 24(1), 269–272. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/15958
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