کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770010 | 1501938 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational analysis, electronic properties and molecular electrostatic potential of nitrofurans derivatives with antibacterial activity
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The present investigation includes a combined computational study using the Molecular Mechanics and Quantum Mechanics methods, in 5-nitrofurane derivatives aiming to find the structural, electronic and electrostatic requirements they need to elicit antibacterial activity. Among the structural and electronic requirements for a potent biological activity in these derivatives, there is a common spatial orientation that was named 'bioactive conformation', electronic deficiency, low energy and low electronic density in the LUMO, a negative electrostatic potential in both oxygens of the nitro group and in the nitrogenated ring present in the lateral chain over C2 and a positive electrostatic potential region from the nitrogen atom in the nitro group to the hydrogen atoms attached to the carbon atoms in the furane ring.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 748, Issues 1â3, 30 June 2005, Pages 49-55
Journal: Journal of Molecular Structure - Volume 748, Issues 1â3, 30 June 2005, Pages 49-55
نویسندگان
Melina Monasterios, Marilu Escorche, Milagros Avendaño,