Structure-Activity Relationship Investigations Of Leishmanicidal N-Benzylcytisine Derivatives
| Autor: | N. D. Abdullaev, Bakhtiyor Rasulev, M. A. Turabekova, M. G. Levkovich, Jeffrey Capers, Valentina I. Vinogradova, Shukhrat B. Rakhimov, Karl A. Werbovetz |
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| Rok vydání: | 2011 |
| Předmět: |
inorganic chemicals
Pharmacology Quantitative structure–activity relationship biology Austin Model 1 Stereochemistry Chemistry Organic Chemistry Leishmania donovani biology.organism_classification Biochemistry In vitro parasitic diseases Drug Discovery Molecular Medicine Structure–activity relationship Axenic Amastigote HOMO/LUMO |
| Zdroj: | Chemical Biology & Drug Design. 78:183-189 |
| ISSN: | 1747-0277 |
| DOI: | 10.1111/j.1747-0285.2011.01092.x |
| Popis: | In vitro leishmanicidal activity of 16 N-benzylcytisine derivatives has been evaluated using Leishmania donovani axenic amastigotes. In general, halogen (bromo-, chloro-) derivatives appeared to be more toxic against parasites than their parent compounds. Quantum-chemical calculations helped to recognize certain patterns in the structure of frontier orbitals related to bioactivity of compounds. Thus, the presence of halogen atom is shown to have a significant effect on both distribution and the energy of LUMOs thereby on potent activity that was also confirmed by Quantitative-Structure Activity Relationship (QSAR) analysis. Experimentally and theoretically observed structure-cytotoxicity relationships are described. |
| Databáze: | OpenAIRE |
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