کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1364880 981548 2007 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
3D-Quantitative structure–activity relationships of synthetic antileishmanial ring-substituted ether phospholipids
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
3D-Quantitative structure–activity relationships of synthetic antileishmanial ring-substituted ether phospholipids
چکیده انگلیسی

The application of 2D-NMR spectroscopy and Molecular Modeling in determining the active conformation of flexible molecules in 3D-QSAR was demonstrated in the present study. In particular, a series of 33 flexible synthetic phospholipids, either 2-(4-alkylidene-cyclohexyloxy)ethyl- or ω-cycloalkylidene-substituted ether phospholipids were systematically evaluated for their in vitro antileishmanial activity against the promastigote forms of Leishmania infantum and Leishmania donovani by CoMFA and CoMSIA 3D-QSAR studies. Steric and hydrophobic properties of the phospholipids under study appear to govern their antileishmanial activity against both strains, while the electrostatic properties have no significant contribution. The acknowledgment of these important properties of the pharmacophore will aid in the rational design of new analogues with higher activity.

The correlation of the in vitro antileishmanial activity against the promastigote forms of Leishmania infantum and Leishmania donovani for a series of 33 flexible synthetic 2-(4-alkylidene-cyclohexyloxy)ethyl- or ω-cycloalkylidene-substituted ether phospholipids with their 3D structure was systematically evaluated by CoMFA and CoMSIA 3D-QSAR studies.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry - Volume 15, Issue 3, 1 February 2007, Pages 1252–1265
نویسندگان
, , , , , , , ,