Khutorsky V E
Chemistry Department, Ben Gurion University of the Negev, Beer-Sheva, Israel.
J Biomol Struct Dyn. 1995 Jun;12(6):1203-11. doi: 10.1080/07391102.1995.10508807.
Ionophore lasalocid A selectively transports amines across lipid membranes. The structures of amine-lasalocid complexes were calculated by a molecular mechanics technique. Four typical catecholamines were considered: serotonin, dopamine, noradrenaline and adrenaline. The fitness energy was introduced consisting of tension energies of amine and ionophore and the interaction energy between them. Four fitted complexes of the first three amines and two of the last one were found. They are characterized by interaction between lasalocid ligand oxygens and amine ammonium groups, and also between their aromatic rings. The fitness energy increase correlates well with the decrease of the transportation rate in the considered sequence of amines.
离子载体拉沙洛西A可选择性地将胺类物质转运穿过脂质膜。通过分子力学技术计算了胺 - 拉沙洛西复合物的结构。研究了四种典型的儿茶酚胺：血清素、多巴胺、去甲肾上腺素和肾上腺素。引入了由胺和离子载体的张力能以及它们之间的相互作用能组成的适配能。发现了前三种胺的四种适配复合物以及最后一种胺的两种适配复合物。它们的特征在于拉沙洛西配体氧原子与胺铵基团之间以及它们的芳香环之间的相互作用。在所考虑的胺序列中，适配能的增加与转运速率的降低密切相关。
