[1]朱文友,林欣,刘中婷,等.Pim-1激酶与其抑制剂相互作用机制研究[J].徐州工程学院学报(自然科学版),2020,(02):33-38.
　ZHU Wenyou,LIN Xin,LIU Zhongting,et al.The Interaction Mechanism Between Pim-1 Kinase and Its Inhibitor[J].Journal of Xuzhou Institute of Technology(Natural Sciences Edition),2020,(02):33-38.
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Pim-1激酶与其抑制剂相互作用机制研究()
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《徐州工程学院学报》（自然科学版）[ISSN:1674-358X/CN:32-1789/N]

卷:
期数:
2020年02期
页码:
33-38
栏目:
理论研究
出版日期:
2020-07-04

文章信息/Info

Title:
The Interaction Mechanism Between Pim-1 Kinase and Its Inhibitor
文章编号:
1674-358X(2020)02-0033-06
作者:
朱文友; 林欣; 刘中婷; 王汐璆; 庄文昌
(徐州工程学院 材料与化学工程学院,江苏 徐州221018)
Author(s):
ZHU Wenyou; LIN Xin; LIU Zhongting; WANG Xiqiu; ZHUANG Wenchang
(School of Chemistry and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)
关键词:
抑制剂;  Pim-1激酶;  作用机制;  Auto Dock
Keywords:
inhibitor;  Pim-1 kinase;  interaction mechanism;  Auto Dock
分类号:
O643
文献标志码:
A
摘要:
Pim-1激酶是一种丝氨酸/苏氨酸激酶,它在细胞的形成和生长过程中控制着细胞的凋亡、分化等过程.但其过度表达时会引起细胞的癌变,危害人体健康.文章以20种Pim-1激酶抑制剂为研究对象,通过Auto Dock软件来进行分子的对接,分析抑制剂与受体Pim-1激酶间的结合模式,揭示了影响分子抑制剂活性的特征结构信息.研究结果表明,Pim-1激酶通过活性中心的LYS67、ASP186、GLU89等残基与抑制剂之间形成的氢键网络将抑制剂分子固定在酶的活性中心,残基PHE49侧链上的苯基与抑制剂分子上芳香性基团形成了π-π,堆积作用增强了结合的稳定性.实验所得的结果和数据为后续研究Pim-1激酶相关抑制剂提供了重要的参考.
Abstract:
Pim-1 kinase is a serine/threonine kinase,which controls the process of cell apoptosis and differentiation in the process of cell formation and growth.However,its overexpression will cause cell canceration and endanger human health.In this paper.20 Pim-1 kinase inhibitors are taken as research objects.and molecular docking is carried out through Auto Dock.The binding mode between inhibitors and receptor Pim-1 kinase is analyzed,and the characteristic structural information affecting the activity of molecular inhibitors is revealed.The results indicated that Pim-1 kinase immobilized the inhibitor molecule in the active center of the enzyme through the hydrogen bond network which formed between the residues of LYS67,ASP186,GLU89 and the inhibitor.Besides,the π-π stacking interaction is formed between the phenyl group of the side chain of residue PHE49 and the aromatic groups of inhibitor,the π-π stacking interaction enhances the stability of the binding model.The experimental results and data provide important references for subsequent research on Pim-1 kinase related inhibitors.

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备注/Memo

备注/Memo:
收稿日期:2019-11-16基金项目:国家自然科学基金项目(21703194); 徐州市科技创新专项基金项目(KC17080); 江苏高校“青蓝工程”作者简介:朱文友(1986-),男,讲师,博士,主要从事分子模拟、催化反应机理研究.
更新日期/Last Update: 2020-07-04