Tautomerism in 11-Hydroxyaklavinone: A DFT Study
The antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy...
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| Language: | English |
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Wiley
2012-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/2012/526289 |
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| author | Lemi Türker |
| author_facet | Lemi Türker |
| author_sort | Lemi Türker |
| collection | DOAJ |
| description | The antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy derivative have many –OH groups, and two keto groups which may take place in certain tautomeric equilibria. Of these tautomeric forms, presently the one involving the anthraquinone based tautomers of 11-hydroxyaklavinone has been investigated quantum chemically in the framework of the density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p). |
| format | Article |
| id | doaj-art-ceeba28e12b549978c8963054dac9468 |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-ceeba28e12b549978c8963054dac94682025-02-03T05:47:13ZengWileyThe Scientific World Journal1537-744X2012-01-01201210.1100/2012/526289526289Tautomerism in 11-Hydroxyaklavinone: A DFT StudyLemi Türker0Department of Chemistry, Middle East Technical University, 06531 Ankara, TurkeyThe antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy derivative have many –OH groups, and two keto groups which may take place in certain tautomeric equilibria. Of these tautomeric forms, presently the one involving the anthraquinone based tautomers of 11-hydroxyaklavinone has been investigated quantum chemically in the framework of the density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).http://dx.doi.org/10.1100/2012/526289 |
| spellingShingle | Lemi Türker Tautomerism in 11-Hydroxyaklavinone: A DFT Study The Scientific World Journal |
| title | Tautomerism in 11-Hydroxyaklavinone: A DFT Study |
| title_full | Tautomerism in 11-Hydroxyaklavinone: A DFT Study |
| title_fullStr | Tautomerism in 11-Hydroxyaklavinone: A DFT Study |
| title_full_unstemmed | Tautomerism in 11-Hydroxyaklavinone: A DFT Study |
| title_short | Tautomerism in 11-Hydroxyaklavinone: A DFT Study |
| title_sort | tautomerism in 11 hydroxyaklavinone a dft study |
| url | http://dx.doi.org/10.1100/2012/526289 |
| work_keys_str_mv | AT lemiturker tautomerismin11hydroxyaklavinoneadftstudy |