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首页> 外文期刊>American Journal of Chemical Engineering >Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling
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Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling

机译：分子模型研究血管紧张素转化酶ACE与利尿剂抑制剂的相互作用

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Background: Molecular modeling methods are now used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. Most current drugs target enzymes. This theoretical approach enables to predict the mode of interaction of a ligand with its receptor. The inhibition of Angiotensin-converting enzyme (ACE) is an important approach in the treatment of Heart failure (HF). The three families of Diuretic are used for inhibiting ACE. Our work is the study of molecular interaction between the enzyme (Angiotensin Converting) and the substrates (inihibitor for ACE). Various tools of molecular modeling are used to carry out this work (molecular mechanics, molecular dynamics and molecular docking) (MOE). The introduction of bulky groups causes a conformational rearrangement in thea ctive site pocket, which will probably be reinforced and thus complement its activity. The results obtained from this work, in which the inhibitions of Angiotensin Converting by molecular modeling methods have been demonstrated. In conclusion, taking into account the results obtained in this study, inhibition of Angiotensin Converting by molecular modeling methods has been elucidated, which allow us to conclude that Bumetanide (loopDiuretic) when water is included in the docking simulation has a better inhibition of Angiotensin Converting.
机译：背景：现在，分子建模方法通常用于研究无机，生物和聚合物系统的结构，动力学，表面性质和热力学。当前大多数药物靶向酶。这种理论方法能够预测配体与其受体的相互作用方式。抑制血管紧张素转换酶（ACE）是治疗心力衰竭（HF）的重要方法。利尿剂的三个家族用于抑制ACE。我们的工作是研究酶（血管紧张素转换）和底物（ACE抑制剂）之间的分子相互作用。使用分子建模的各种工具来进行这项工作（分子力学，分子动力学和分子对接）（MOE）。引入庞大的基团会在活动部位袋中引起构象重排，这可能会得到加强，从而补充其活性。从这项工作中获得的结果，其中已经证明了通过分子建模方法对血管紧张素转化的抑制作用。总之，考虑到本研究中获得的结果，已经阐明了分子建模方法对血管紧张素转化的抑制作用，这使我们可以得出结论，对接模拟中包含水时，布美他尼（环利尿剂）对血管紧张素转化的抑制作用更好。 。

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