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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >A density functional study of flavonoid compounds with anti-HIV activity.
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A density functional study of flavonoid compounds with anti-HIV activity.

机译：具有抗HIV活性的类黄酮化合物的密度泛函研究。

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摘要

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.
机译：在DFT / B3LYP理论水平上以6-31G *为基础的量子化学计算被用来计算26种具有抗HIV活性的类黄酮化合物的分子性质。通过使用多元线性回归方法获得了生物活性与结构性质之间的相关性。获得的模型不仅显示统计学意义，而且显示预测能力。我们在本文中证明了化合物的抗HIV活性可能与分子疏水性（ClogP），电负性（chi）和某些关键原子上的电荷有关，而毒性可能与电子亲和力（EA）有关），ClogP并对原子8充电。

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