PLS Analysis for Antibacterial Activity of Natural Coumarins Using VolSurf Descriptors

被引：5

作者：

Koukoulitsa, Catherine ^{[1
]}

Tsantili-Kakoulidou, Anna ^{[2
]}

Mavromoustakos, Thomas ^{[1
,3
]}

Chinou, Ioanna ^{[4
]}

机构：

[1] Natl Hellen Res Fdn, Inst Organ & Pharmaceut Chem, Athens 11635, Greece

[2] Univ Athens, Dept Pharmaceut Chem, Sch Pharm, GR-15771 Athens, Greece

[3] Univ Athens, Dept Chem, GR-15771 Athens, Greece

[4] Univ Athens, Dept Pharmacognosy & Nat Prod, Sch Pharm, GR-15771 Athens, Greece

来源：

QSAR & COMBINATORIAL SCIENCE | 2009年 / 28卷 / 08期

关键词：

Antibacterial activity; Natural coumarins; Multivariate data analysis; VolSurf descriptors; Semiempirical calculations; Natural products; 3D QSAR; PRODUCTS; AGENTS; PLANTS;

D O I：

10.1002/qsar.200860189

中图分类号：

R914 [药物化学];

学科分类号：

100705 [微生物与生化药学];

摘要：

In the present study the antibacterial activity of a dataset including 24 natural coumarin derivatives was investigated by means of multivariate data analysis. Antibacterial data were available against six pathogenic microorganisms. VolSurf descriptors, used to characterize structural properties, proved efficient to discriminate the compounds according to different levels of activity as shown in the PICA and PLS-DA score plots. An informative PLS model considering the six response variables in parallel with satisfactory statistics was obtained, based on 39 original descriptors (R-2 =0.86 and Q(2)=0.79). Descriptors related to the hydrophilic regions and to hydrogen bonding capability proved to exert the most significant influence on projection (VIP> 1.5) most of them contributing in a positive way to the antibacterial activity. Contrary, lipophilicity expressed as logP was found to have a negative influence. Elongation of the molecules as described by EEFR is an additional unfavorable structural feature.

引用

页码：785 / 789

页数：5

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