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• W2026545283 abstract "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." @default.
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• W2026545283 date "2005-06-01" @default.
• W2026545283 modified "2023-10-14" @default.
• W2026545283 title "Conformational analysis, electronic properties and molecular electrostatic potential of nitrofurans derivatives with antibacterial activity" @default.
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• W2026545283 doi "https://doi.org/10.1016/j.molstruc.2005.03.019" @default.
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