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神经介素B受体与拮抗剂、激动剂的分子模拟研究
  • ISSN号：0567-7351
  • 期刊名称：《化学学报》
  • 时间：0
  • 分类：Q51[生物学—生物化学] TQ463.53[化学工程—制药化工]
  • 作者机构：[1]兰州大学生命科学学院生物化学与分子生物学研究所,兰州730000, [2]兰州大学功能有机分子化学国家重点实验室,兰州730000
  • 相关基金：国家自然科学基金（Nos.30300061,20621091,30870526）和教育部留学人员归国启动基金资助项目.
作者： 金莲[1], 刘鑫[1], 王锐[1,2], 董守良[1]
关键词： 神经介素B受体, G-蛋白偶联受体, 同源模建, 分子动力学模拟, 分子对接, neuromedin B receptor, G-protein coupled receptor, homology modeling, molecular dynamics simulation, molecular docking
中文摘要：

大鼠神经介素B受体（rat neuromedin B receptor，rNMBR）属于G蛋白偶联受体（G—protein coupled receptor，GPCR）A家族的成员．GPCR的结构特征和在信号传导中的重要作用决定了其可以作为很好的药物靶标．关于rNMBR与内源性激动剂神经介素B（neuromedin B，NMB）以及与非肽类拮抗剂pdl68368作用机制的研究对于合理设计受体药物分子有重要的指导意义．在这一研究中，我们使用同源模建，构建受体的三维结构，进行分子对接和分子动力学的计算．基于受体三维结构，通过10ns的空载受体、激动剂-受体、拮抗剂-受体的分子动力学模拟，探讨受体与激动剂与拮抗剂的作用机制．研究表明rNMB—R中跨膜（transmembrane，TM）螺旋3，5，6，7参与配体的结合．NMB与受体的结合，使受体转变为活性构象，而受体同拮抗剂pdl68368恰好相反．

英文摘要：

Rat neuromedin B receptor （rNMBR） belongs to the family A of G-protein coupled receptor （GPCR）. The unique structure and important role in the signaling transduction of GPCR make them very useful for drug targets. So understanding the regulation mechanisms of rNMBR by its agonists and antagonists at the atomic level is essential for reasonably designing rNMBR antagonists as drug candidates for treating NMB-mediated diseases. A 3D model of rNMBR was constructed by homology modeling, and then molecular docking and molecular dynamics （MD） simulations were carried out. Based on the 3D structure, regulation mechanisms of rNMBR by agonists and antagonists were investigated via three 10 ns MD simula- tions on the systems of apo-rNMBR, rNMBR-NMB and rNMBR-pd168368. It was found that the ligand was located within the transmembrane regions 3, 5, 6, 7 （TM3, TM5, TM6, TM7） of rNMBR, NMB leading the receptor to its activated state. In contrast, binding of pd168368 to rNMBR locked rNMBR in its inactive state.

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期刊信息
  • 《化学学报》
  • 北大核心期刊（2014版）
  • 主管单位:中国科学院
  • 主办单位:中国化学会 中国科学院上海有机化学研究所
  • 主编：周其林
  • 地址：上海市零陵路345号
  • 邮编：200032
  • 邮箱：hxxb@sioc.ac.cn
  • 电话：021-54925085
  • 国际标准刊号：ISSN：0567-7351
  • 国内统一刊号：ISSN：31-1320/O6
  • 邮发代号:4-209
  • 获奖情况:
  • 首届国家期刊奖,第二届国家期刊奖提名奖,中国期刊方阵“双高期刊”
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:28694