Title of article :
3D-Quantitative structure–activity relationships of synthetic antileishmanial ring-substituted ether phospholipids Original Research Article
Author/Authors :
Agnes Kapou، نويسنده , , Nikolas P. Benetis، نويسنده , , Nikos Avlonitis، نويسنده , , Theodora Calogeropoulou، نويسنده , , Maria Koufaki، نويسنده , , Efi Scoulica، نويسنده , , Sotiris S. Nikolaropoulos، نويسنده , , Thomas Mavromoustakos، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Pages :
14
From page :
1252
To page :
1265
Abstract :
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.
Keywords :
Antileishmanials , Miltefosine , 3D-QSAR , CoMFA , CoMSIA , Ether phospholipids
Journal title :
Bioorganic and Medicinal Chemistry
Serial Year :
2007
Journal title :
Bioorganic and Medicinal Chemistry
Record number :
1305336
Link To Document :
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