Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors

被引：10

作者：

Basak, S. C. ^{[1
]}

Mills, D. ^{[1
]}

Hawkins, D. M. ^{[2
]}

Bhattacharjee, A. K. ^{[3
]}

机构：

[1] Univ Minnesota, Nat Resources Res Inst, Duluth, MN 55811 USA

[2] Univ Minnesota Twin Cities, Sch Stat, Minneapolis, MN USA

[3] Walter Reed Army Inst Res, Dept Regulated Lab, Div Regulated Act, Silver Spring, MD USA

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2010年 / 21卷 / 1-2期

关键词：

NADH:ubiquinone oxidoreductase; 4(1H)-quinolones; antimalarial activity; Plasmodium falciparum; pharmacophore; quantitative structure-activity relationship (QSAR); mathematical descriptors; PLASMODIUM-FALCIPARUM; NONORTHOGONAL PROBLEMS; MALARIA PARASITES; RIDGE REGRESSION; INDEX; 4(1H)-QUINOLONES; VALIDATION; INVITRO; GROWTH;

D O I：

10.1080/10629360903568614

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A wide range of mathematical descriptors that can be calculated without the use of any other experimental data except molecular structure were used to develop models to predict binary (+/-) antimalarial activity of a set of 86 4(1H)-quinolones in two strains of parasite: D6 and TM90-C2B (chloroquine and atovaquone susceptible). The quantitative structure-activity relationship for each strain was of high quality and showed good ability in predicting activity versus inactivity when applied to a data set containing well-known antimalarial drugs.

引用

页码：103 / 125

页数：23

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