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用分子对接方法 (Docking)研究了HIV 1整合酶与其抑制剂金精三羧酸的结合过程 .为弄清金属离子在结合中所起的作用 ,选择含有一个Mg+ 2 或不含Mg+ 2 的两种不同的整合酶受体分别与金精三羧酸对接 .结果表明 ,Mg+ 2 对稳定配体与受体的结合起了重要作用 .金精三羧酸配体与含有一个金属Mg+ 2 的整合酶受体对接 ,最优结合自由能为 - 4 5 .19kJ/mol.当Mg+ 2 失去后 ,整合酶的活性中心构象将发生变化 ,使金精三羧酸抑制剂与整合酶的结合自由能 (- 2 4 .35kJ/mol)明显增加 .预测了未知的HIV 1整合酶与其抑制剂金精三羧酸的复合物结构 ,并可对基于结构的抗HIV 1整合酶的药物设计提供重要信息
The binding of HIV-1 integrase to its inhibitor, gold tricarboxylic acid, was investigated using Docking To clarify the role of metal ions in binding, a solution containing either Mg + 2 or Mg + 2 Different kinds of integrin receptors were docked with gold tribasic acid, respectively. The results showed that Mg + 2 played an important role in the binding of stable ligand to the receptor. The binding of gold tri-tricarboxylic acid ligand with the inclusion of one metal Mg + 2 The optimal binding free energy is -4.519kJ / mol.When the Mg + 2 is lost, the conformation of the active center of the integrase will change so that the binding free energy of the gold tribasic acid inhibitor and the integrase (-2.435 kJ / mol), which predicts the complex structure of the unknown HIV 1 integrase and its inhibitor, trimellitic acid, and may provide important information on the drug design of structure-based anti-HIV 1 integrase