Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

被引：59

作者：

Djeradi, Houria ^{[1
]}

Rahmouni, Ali ^{[2
]}

Cheriti, Abdelkrim ^{[1
]}

机构：

[1] Univ Bechar, Phytochem & Organ Synth Lab, Bechar 08000, Algeria

[2] Univ Saida, Modelisat & Calculat Methods Lab, Saida 20002, Algeria

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 10期

关键词：

DFT; Flavonoids; Fukui indices; MLR; QSAR; PROTOPORPHYRINOGEN OXIDASE-INHIBITORS; SCAVENGING ACTIVITY RELATIONSHIPS; QUANTUM-CHEMICAL DESCRIPTORS; QUANTITATIVE STRUCTURE; PHENOLIC-COMPOUNDS; DERIVATIVES; POTENTIALS;

D O I：

10.1007/s00894-014-2476-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A QSAR model to predict the antioxidant activity of flavonoid compounds was developed. New electronic structure descriptors which are Fukui indices are correlated to the radical scavenging of flavonoids. These indices are obtained at DFT/B3LYP level of chemical quantum theory. The logIC(50) experimental values of antioxidant activity are taken from the literature. The model is based on the multilinear regression method. Both experimental and calculated data of 36 flavonoids compounds were analyzed. A good correlation coefficient (R-2 = 0.8159) is obtained and the antioxidant activities of test compounds are well predicted.

引用

页数：9

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