中文摘要：

肾素是治疗高血压疾病的重要靶标之一,对肾素抑制剂大豆皂苷I及其类似物大豆皂苷II、甘草皂苷、单葡萄糖醛酸甘草皂苷元与肾素进行分子对接,采用分子动力学模拟和MMPBSA相结合的方法计算对接复合物的结合自由能,并且对各部分贡献能以及分子间相互作用进行分析。结果表明范德华力和静电相互作用是复合物形成的主要驱动力,S2和S3是肾素和皂苷相互作用重要的活性口袋,Ala229、Asp38、Asp226、Gly228和Tyr83是肾素中与这类抑制剂形成疏水作用的重要氨基酸残基,Ser230、Tyr231、Ser84则可与抑制剂形成氢键。对接结果与皂苷抑制能力吻合性较好,可为新的肾素抑制剂的发现奠定基础。

英文摘要：

Renin is one of important targets for the treatment of hypertension. Soyasaponin I and its analogues soyasaponin II,glycyrrhizin and monoglucuronyl glycyrrhetinic（MGGM） were docked with renin,and binding free energy was calculated using molecular dynamics simulation and MM-PBSA docking method. Contributions of various energy types and intermolecular interactions were analyzed. Results showed that the van der Waals force and electrostatic interaction were the main driving force and pockets S2 and S3 were primarily involvedin the binding. Ala229,Val136,Ala317 and Met303 were the key residues for the hydrophobic effect and Ser230,Tyr231 and Ser84 were critical amino acids responsible for the formation of hydrogen bonds. Docking results are in well accordance with inhibition ability,which can be regarded as the foundation for the discovery of new rennin inhibitors.