A density functional study of flavonoid compounds with anti-HIV activity

European Journal of Medicinal Chemistry
J LameiraE Silla

Abstract

Quantum chemical calculations at the DFT/B3LYP theory level, with the 6-31G* basis set, was employed to calculate a set of molecular properties of 26 flavonoid compounds with anti-HIV activity. The correlation between biological activity and structural properties was obtained by using the multiple linear regression method. The model obtained showed not only statistical significance but also predictive ability. We demonstrate in this paper that the anti-HIV activity of compounds can be related with the molecular hydrophobicity (ClogP), the electronegativity (chi) and the charges on some key atoms, while that the toxicity can be related with the electronic affinities (EA), ClogP and charge on atom 8.

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Citations

Jul 24, 2012·Physical Chemistry Chemical Physics : PCCP·Katarzyna ŚwiderekVicent Moliner
Jun 19, 2010·International Journal of Molecular Sciences·Santiago Aparicio
Oct 15, 2014·Journal of Molecular Modeling·Houria DjeradiAbdelkrim Cheriti
Dec 19, 2008·Chemical Biology & Drug Design·Bahram HemmateenejadPaul L A Popelier
Mar 12, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·María de Los Ángeles Zermeño-MacíasArlette Richaud
Aug 21, 2015·Organic & Biomolecular Chemistry·Shah Md Abdur RaufBahareh Honarparvar
Jul 25, 2017·The Journal of Physical Chemistry. a·F Y AdeowoA A Skelton
Dec 18, 2007·European Journal of Medicinal Chemistry·Si Yan LiaoKang Cheng Zheng

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