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Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations

机译：富勒烯衍生物作为基于分子动力学模拟的白细胞常见抗原的抑制剂

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摘要

Fullerene-based molecules are being studied as potential inhibitors of protein tyrosine phosphatases due to their unique properties and low toxicity. However, the underlying molecular mechanism remains elusive. In this study, molecular dynamics (MD) simulations in conjunction with molecular docking calculations were utilized to investigate the binding effects of C-60, C-60(NH2)(30), and C-60(OH)(30) on the enzymatic activity of CD45 (a receptor-like protein tyrosine phosphatase). Our results show that all the investigated molecules can be docked into the region between D1 and D2 domains of CD45, and stabilize the protein structure. The average number of residues that directly interact with the C-60(NH2)(30) is two more than that of C-60(OH)(30), F819 and F820 (located in the loop connects 3 and 12), resulting in different effects of C-60(NH2)(30) and C-60(OH)(30) on protein activity. Detailed MD simulation analyses show that transformation of the interaction network caused by C-60(NH2)(30) is completely different from that of the control simulation due to the misfolding of 3. Furthermore, the movement of D1 active pocket and KNRY motif are most severely impaired by docking with C-60(NH2)(30). Our simulation results illustrate that fullerene derivatives modified with amino groups exhibit conspicuous tumor inhibition to protein tyrosine phosphatases, and can act as effective inhibitors. Our results give insight into the inhibitory effects of fullerene-based molecules on protein tyrosine phosphatases and providing a theoretical basis for the design of effective inhibitors.
机译：基于富勒烯的分子正在研究作为蛋白酪氨酸磷酸酶的可能的抑制剂由于其独特的性能和低的毒性。但是，基本的分子机制仍不清楚。在这项研究中，分子动力学（MD）与分子对接的计算结合模拟被用于研究C-60，C-60（NH 2）的结合的效果（30），和C-60（OH）（30）上的CD45的酶活性（受体样蛋白酪氨酸磷酸酶）。我们的结果表明，所有研究的分子可以停靠到CD45的D1和D2结构域之间的区域中，并稳定蛋白质结构。残基的平均数量直接与C-60（NH 2）（30）相互作用是两个比C-60（OH）（30），F819和F820（位于环路连接3和12），从而导致在C-60（NH 2）（30）和C-60（OH）（30）对蛋白质活性的不同的影响。详述MD模拟分析表明引起C-60（NH 2）的相互作用网络（30）的这种转变是从所述控制仿真的完全不同由于3.此外，D1活性口袋和KNRY基序的运动是错误折叠最严重对接C-60（NH 2）（30）受损。我们的模拟结果表明，与氨基改性富勒烯衍生物显示出显着的肿瘤抑制蛋白酪氨酸磷酸酶，并且可以作为有效抑制剂的作用。我们的研究结果深入了解蛋白质酪氨酸磷酸酶基于富勒烯的分子的抑制效果和提供的有效抑制剂的设计提供了理论基础。

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  • 来源
    《RSC Advances》 |2018年第25期|共12页
  • 作者

    Yu Yi; Sun Huiyong; Hou Tingjun; Wang Suidong; Li Youyong;

  • 作者单位

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Suzhou 215123 Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Suzhou 215123 Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Suzhou 215123 Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Suzhou 215123 Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Suzhou 215123 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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