Jozwiak Krzysztof, Ravichandran Sarangan, Collins Jack R, Moaddel Ruin, Wainer Irving W
Department of Chemistry, Medical University of Lublin, Staszica 6, 20-081 Lublin, Poland.
J Med Chem. 2007 Nov 29;50(24):6279-83. doi: 10.1021/jm070784s. Epub 2007 Oct 31.
A molecular model of the alpha3beta2 nAChR lumen channel was constructed and hydrophobic clefts were observed near the receptor gate. Docking simulations indicated that ligand-nAChR complexes were formed by hydrophobic interactions with the cleft and hydrogen bond interactions. The equilibrium constants and association and dissociation constant rates associated with the binding interactions were determined using nonlinear chromatography on an immobilized alpha3beta2 nAChR column. The computational-chromatography approach can be used to predict and describe ligand-nAChR interactions.
构建了α3β2烟碱型乙酰胆碱受体（nAChR）内腔通道的分子模型，并在受体门附近观察到疏水裂缝。对接模拟表明，配体-nAChR复合物是通过与裂缝的疏水相互作用和氢键相互作用形成的。使用固定化α3β2 nAChR柱上的非线性色谱法测定了与结合相互作用相关的平衡常数以及缔合和解离常数速率。计算色谱方法可用于预测和描述配体-nAChR相互作用。
