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Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
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2015 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1091, 196-202 p.Article in journal (Refereed) Published
Abstract [en]

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 E-HOMO, E-LUMO 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.

Place, publisher, year, edition, pages
2015. Vol. 1091, 196-202 p.
Keyword [en]
DFT, Quinoxaline drug, Mycobacterium tuberculosis, Electronic properties, QSAR
National Category
Physical Chemistry
URN: urn:nbn:se:uu:diva-253222DOI: 10.1016/j.molstruc.2015.03.001ISI: 000353610600028OAI: oai:DiVA.org:uu-253222DiVA: diva2:824643
Available from: 2015-06-22 Created: 2015-05-25 Last updated: 2015-06-22Bibliographically approved

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van der Spoel, David
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Computational and Systems BiologyDepartment of Cell and Molecular Biology
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