کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404905 1501726 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study
چکیده انگلیسی


• Quantum descriptors of 13 quinoxalines were calculated.
• The quantum descriptors are correlated with the biological activity.
• Six new quinoxaline were suggested with possible more activity.
• Both oxygen of quinoxalines are involved in the mechanism.

The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1091, 5 July 2015, Pages 196–202
نویسندگان
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