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学科主题: 物理化学
题名: A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation
作者: Cheng, Wei-yuan2;  Chen, Jian-zhong1;  Liang, Zhi-qiang1;  Li, Guo-hui3;  Yi, Chang-hong1;  Wang, Wei1;  Wang, Ke-yan1
通讯作者: ChenJianzhong
关键词: MD simulation ;  Computational alanine scanning ;  MM-GBSA method ;  p53-MDMX interaction ;  Cross correlation analysis
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2012-03-15
DOI: 10.1016/j.comptc.2012.01.010
卷: 984, 页:43-50
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1106
产权排名: 3,4
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Inhibition of p53-MDM2/MDMX interaction is considered to be a new approach to active wild type p53 in tumors. Molecular dynamics simulation (MD) coupled with molecular mechanics generalized Born surface area (MM-GBSA) method were performed to probe the binding mechanisms of peptide and non-peptide inhibitors to MDMX. The results show that van der Waals energy is a main force of the inhibitor-MDMX binding. We found that the peptide inhibitors should generate more interaction contacts with MDMX than the non-peptide inhibitors. Computational alanine scanning and analysis of structure-affinity relation were used to predict the inhibitor-protein binding modes. The results show that six common residues Met53, Ile60, Met61, Tyr66, Val92 and Leu98 locate in the hot spot of the surface between inhibitors and MDMX. The analyses of dynamics properties suggest that the peptide inhibitors are in favor of the stability of the inhibitor-MDMX complex. We expect that this study can contribute significantly to the designs of the potent inhibitors targeting the p53-MDMX interaction. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: FREE-ENERGY CALCULATIONS ;  BINDING FREE-ENERGIES ;  PROTEIN-PROTEIN INTERACTIONS ;  PARTICLE MESH EWALD ;  MM-PBSA ;  IMPLICIT SOLVENT ;  P53 RESTORATION ;  DRUG DISCOVERY ;  WILD-TYPE ;  CELLS
语种: 英语
WOS记录号: WOS:000302432600006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118137
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Jiaotong Univ, Dept Math & Phys, Jinan 250031, Peoples R China
2.Shandong Jiaotong Univ, Dept Foreign Language, Jinan 250031, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Kay Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116011, Peoples R China

Recommended Citation:
Cheng, Wei-yuan,Chen, Jian-zhong,Liang, Zhi-qiang,et al. A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,984:43-50.
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