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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| Format: | Article |
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2012
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| author | Ibrahim, A.A. Abdalrazaq, E.A. Ibrahim, M.A. Yahya, R. Sulliman, E.A. |
| author_facet | Ibrahim, A.A. Abdalrazaq, E.A. Ibrahim, M.A. Yahya, R. Sulliman, E.A. |
| author_sort | Ibrahim, A.A. |
| collection | UM |
| description | 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. |
| first_indexed | 2024-03-06T05:17:04Z |
| format | Article |
| id | um.eprints-6748 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:17:04Z |
| publishDate | 2012 |
| record_format | dspace |
| spelling | um.eprints-67482013-07-05T07:20:57Z http://eprints.um.edu.my/6748/ Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites Ibrahim, A.A. Abdalrazaq, E.A. Ibrahim, M.A. Yahya, R. Sulliman, E.A. QD Chemistry 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. 2012 Article PeerReviewed 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, |
| spellingShingle | QD Chemistry Ibrahim, A.A. Abdalrazaq, E.A. Ibrahim, M.A. Yahya, R. Sulliman, E.A. Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title | Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title_full | Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title_fullStr | Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title_full_unstemmed | Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title_short | Quantum Chemical Calculations (QSAR) of antipyrine drug and its Metabolites |
| title_sort | quantum chemical calculations qsar of antipyrine drug and its metabolites |
| topic | QD Chemistry |
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