The binding of a series of novel benzodioxanes, structurally related to WB4101, was examined by means of 2D, 3D-QSAR together with docking studies. Multiple regression analysis suggested the relevance of adequate polar atoms on antagonist scaffold and of passive membrane diffusion to enhance affinity towards α1D-adrenergic receptors. Docking simulations against a computational structural model of the biological target further proved this evidence and furnished support for chemiometric analysis, where polar, electrostatic, hydrophobic and shape effects, most likely governing ligand binding, helped the depiction of pharmacophore hypothesis for the examined ligands data set.
Molecular determinants in the binding of novel 1,4-benzodioxan-related α1D-adrenergic receptor antagonists: a computational study
QUAGLIA, Wilma;PIERGENTILI, Alessandro;DEL BELLO, FABIO;GIANNELLA, Mario;PIGINI, Maria;
2009-01-01
Abstract
The binding of a series of novel benzodioxanes, structurally related to WB4101, was examined by means of 2D, 3D-QSAR together with docking studies. Multiple regression analysis suggested the relevance of adequate polar atoms on antagonist scaffold and of passive membrane diffusion to enhance affinity towards α1D-adrenergic receptors. Docking simulations against a computational structural model of the biological target further proved this evidence and furnished support for chemiometric analysis, where polar, electrostatic, hydrophobic and shape effects, most likely governing ligand binding, helped the depiction of pharmacophore hypothesis for the examined ligands data set.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
