کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1359899 | 981419 | 2010 | 13 صفحه PDF | دانلود رایگان |
A series of novel openphendioxan analogues were synthesized and tested at α1-adrenoreceptor (AR) subtypes by binding and functional assays. The α1d-AR binding profile was also examined by means of 2D, 3D-QSAR together with docking studies. Multiple regression analysis suggested the relevance of adequate number of heteroatoms in the whole molecule and of passive membrane diffusion to enhance α1d-AR affinity. 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 of the ortho substituents in the phenoxy terminal, most likely governing ligand binding, helped the depiction of pharmacophore hypothesis for the examined ligands data set.
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Journal: Bioorganic & Medicinal Chemistry - Volume 18, Issue 19, 1 October 2010, Pages 7065–7077