ABSTRACT

Modem 2D-NMR spectroscopy and Molecular Modeling are valuable tools in 3D-QSAR applications of flexible molecules. CoMFA and CoMSIA have been applied to a novel synthetic class of flexible ring substituted ether phospholipids. A correlation was observed, relating the steric, electrostatic, and hydrophobic properties of the new compounds with the in vitro antileishmanial activity against two promastigote Leishmania strains, L. infantum and L. donovani. The obtained 3D-maps indicate the necessary structural features for biological activity and the pharmacophores. These results will assist in the design of new analogs possessing improved biological profile.