MTD-CoMSIA modelling of HMG-CoA reductase inhibitors

被引：4

作者：

Duda-Seiman, Daniel M. ^{[5
]}

Avram, Speranta ^{[4
]}

Mancas, Silvia ^{[5
]}

Careja, Valentin ^{[3
]}

Duda-Seiman, Corina ^{[1
]}

Putz, Mihai V. ^{[1
]}

Ciubotariu, Dan ^{[2
]}

机构：

[1] Univ W Timisoara, Fac Chem Biol Geog, Dept Chem, Timisoara, Romania

[2] Univ Med & Farm Timisoara, Fac Pharm, Timisoara, Romania

[3] Romanian Acad, Inst Chem Coriolan Dragulescu, Timisoara, Romania

[4] Univ Bucharest, Fac Biol, Dept Physiol & Biophys, Bucharest, Romania

[5] Univ Med & Farm Timisoara, Dept Med Ambulatory, Bucharest, Romania

来源：

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2011年 / 76卷 / 01期

关键词：

statins; molecular modelling; correlations; 3D-quantitative structure-biological activity; CHOLESTEROL; QSAR; STATINS;

D O I：

10.2298/JSC100601019D

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The 3D quantitative structure activity relationship for a series of hydroxymethylglutaryl-CoA (HMG-CoA) reductase inhibitors based on the pyrrolylethyl-tetrahydropyranone scaffold was examined using the Minimal Topological Difference (MTD) method and comparative molecular similarity index analysis (CoMSIA). The studied compounds were of the tetrahydro-4-hydroxy-6-[2-(1H-pyrrol-1-yl)ethyl]-2H-pyran-2-one type. In clinical practice, HMG-CoA reductase inhibitors are usually referred to by the generic name statins. The analysis performed using the MID method showed that voluminous substituents produce a significant biological activity (R-CV(2) = 0.677 > 0.5; SEECV = = 0.319), while the CoMSIA method added useful information regarding the influence of the steric, electrostatic, hydrophobic, hydrogen bond donor, and acceptor properties on biological activity (R-CV(2) = 0.60; r(2) = 0.98).

引用

页码：85 / 99

页数：15

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