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首页> 外文期刊>RSC Advances >Interaction mechanism of olaparib binding to human serum albumin investigated with NMR relaxation data and computational methods
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Interaction mechanism of olaparib binding to human serum albumin investigated with NMR relaxation data and computational methods

机译：用NMR弛豫数据和计算方法研究奥拉帕里布与人血清白蛋白的相互作用机理

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摘要

The interaction mechanism between olaparib (OLA) and human serum albumin (HSA) has been investigated using experimental and computational techniques. An NMR relaxation approach based on the analysis of proton selective and non-selective spin-lattice relaxation rates at different temperatures can provide quantitative information about the affinity index and the thermodynamic equilibrium constant of the OLA-HSA system. The affinity index and the thermodynamic equilibrium constant decreased as temperature increased, indicating that the interactions between OLA and HSA could be weakened as temperature increased. Molecular docking and dynamics simulations revealed that OLA stably bound to subdomain II (site 1), and OLA could induce the conformational and micro-environmental changes in HSA. CD results suggested that -helix content decreased after OLA was added, demonstrating that OLA affected the secondary structure of HSA.
机译：使用实验和计算技术研究了奥拉帕里布（OLA）和人血清白蛋白（HSA）之间的相互作用机制。 基于不同温度的质子选择性和非选择性旋转晶格松弛率的NMR弛豫方法可以提供关于奥拉-HSA系统的亲和指数和热力学平衡常数的定量信息。 随着温度的增加，亲和指数和热力学平衡常数降低，表明OLA和HSA之间的相互作用可以随温度升高而削弱。 分子对接和动力学模拟显示，OLA稳定地与亚域II（Site 1）和OLA染色的蛋白质可以诱导HSA的构象和微环境变化。 CD结果表明 - 加入OLA后的升值含量降低，表明OLA影响了HSA的二级结构。

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  • 来源
    《RSC Advances》 |2018年第55期|共9页
  • 作者

    Zhai Yuanming; Deng Pengchi; Wang Xiaoyan; Zhang Chunchun; Gan Ruixue; Gan Na; Sun Qiaomei; Li Hui;

  • 作者单位

    Sichuan Univ Analyt &

    Testing Ctr Chengdu 610064 Sichuan Peoples R China;

    Sichuan Univ Analyt &

    Testing Ctr Chengdu 610064 Sichuan Peoples R China;

    Sichuan Univ Analyt &

    Testing Ctr Chengdu 610064 Sichuan Peoples R China;

    Sichuan Univ Analyt &

    Testing Ctr Chengdu 610064 Sichuan Peoples R China;

    Sichuan Univ Sch Chem Engn Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Sch Chem Engn Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Sch Chem Engn Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Sch Chem Engn Chengdu 610065 Sichuan Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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