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基于分子对接探究熊果酸衍生物H21对引起炎症的关键蛋白的作用

宋瑗瑗 曹洪玉 未志俞 王倩 蒋革

宋瑗瑗, 曹洪玉, 未志俞, 王倩, 蒋革. 基于分子对接探究熊果酸衍生物H21对引起炎症的关键蛋白的作用[J]. 华南师范大学学报(自然科学版), 2021, 53(2): 59-64. doi: 10.6054/j.jscnun.2021027
引用本文: 宋瑗瑗, 曹洪玉, 未志俞, 王倩, 蒋革. 基于分子对接探究熊果酸衍生物H21对引起炎症的关键蛋白的作用[J]. 华南师范大学学报(自然科学版), 2021, 53(2): 59-64. doi: 10.6054/j.jscnun.2021027
SONG Yuanyuan, CAO Hongyu, WEI Zhiyu, WANG Qian, JIANG Ge. A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins[J]. Journal of South China normal University (Natural Science Edition), 2021, 53(2): 59-64. doi: 10.6054/j.jscnun.2021027
Citation: SONG Yuanyuan, CAO Hongyu, WEI Zhiyu, WANG Qian, JIANG Ge. A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins[J]. Journal of South China normal University (Natural Science Edition), 2021, 53(2): 59-64. doi: 10.6054/j.jscnun.2021027

基于分子对接探究熊果酸衍生物H21对引起炎症的关键蛋白的作用

doi: 10.6054/j.jscnun.2021027
基金项目: 

国家自然科学基金项目 21601025

大连市高层次创新人才项目 2017RQ156

详细信息
    通讯作者:

    蒋革,Email: jiange1004@163.com

  • 中图分类号: R914.2

A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins

  • 摘要: 利用分子对接方法,探究 H21 对分泌炎症因子的关键蛋白的影响. 从引起炎症的经典通路中选取关键靶蛋白,通过Glide分子对接,将 H21 和原配体、靶蛋白对接. 通过二者对接得到分值,筛选与 H21 结合较好的靶蛋白及关键氨基酸,并分析其二者的相互作用. 结果显示: H21 与Toll-like通路中关键蛋白IRAK1蛋白结合较好,Glide-gscore为-9.873, 优于原配体, H21 与IRAK1结合的关键氨基酸为Ile218;理论数据表明:抗炎药物 H21 可能作用于IRAK1蛋白,通过影响IRAK1蛋白的表达,从而发挥抗炎作用,为揭示 H21 的抗炎机制和作用靶点提供了理论依据.
  • 图  1  抗炎药物H21结构

    Figure  1.  The structure of the anti-inflammatory drug H21

    图  2  IRAK1受体与H21的相互作用

    注::氢键作用力;:π-阳离子作用力;:π-π共轭作用力;:疏水性;:负电荷;:正电荷. 图 4同.

    Figure  2.  The interaction of IRAK1 receptor and H21

    图  3  IRAK1受体与H21的分子口袋

    Figure  3.  The molecule pocket of IRAK1 receptor and H21

    图  4  IRAK1受体与原配体的相互作用

    Figure  4.  The interaction of IRAK1 receptor and proligand

    图  5  IRAK1受体与原配体的分子口袋

    Figure  5.  The molecule pocket of IRAK1 receptor and proligand

    表  1  靶蛋白与H21对接汇总

    Table  1.   The docking summary of target protein and H21

    蛋白 对接分数 对接能量 蛋白 对接分数 对接能量
    RIP -3.364 -43.325 P38γ -5.002 -52.878
    IκB -4.495 -44.574 MEK1 -4.297 -43.251
    TAK1 -5.810 -52.784 PKCα -6.184 -50.677
    RIP2 -6.172 -47.417 RASN -3.043 -41.289
    IRAK1 -9.873 -61.601 ERK2 -4.388 -41.848
    IRAK4 -4.261 -44.487 ERK1 -3.216 -38.583
    MK2 -5.521 -47.589 RASK -3.096 -33.033
    MK3 -4.785 -45.819 KSR2 -3.716 -39.419
    TYK2 -3.890 -37.062 PKCβ -3.885 -47.956
    JAK2 -4.230 -52.320 CRAF -2.570 -42.002
    MSK1 -5.347 -42.120 JNK3 -6.019 -49.533
    P38β -3.656 -50.414 JNK1 -4.579 -47.221
    MKK6 -2.712 -45.235 MKK4 -4.398 -40.509
    P38α -5.341 -31.335 ASK1 -4.283 -50.710
    P38ξ -3.944 -44.443
    下载: 导出CSV
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出版历程
  • 收稿日期:  2020-03-16
  • 网络出版日期:  2021-04-29
  • 刊出日期:  2021-04-25

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