A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation
文献类型：期刊论文
| 作者 | Cheng, Wei-yuan2; Chen, Jian-zhong1; Liang, Zhi-qiang1; Li, Guo-hui3; Yi, Chang-hong1; Wang, Wei1; Wang, Ke-yan1 |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012-03-15 |
| 卷号 | 984页码:43-50 |
| 关键词 | MD simulation Computational alanine scanning MM-GBSA method p53-MDMX interaction Cross correlation analysis |
| ISSN号 | 2210-271x |
| 产权排序 | 3,4 |
| 通讯作者 | chenjianzhong |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302432600006 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118137]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Cheng, Wei-yuan.,Chen, Jian-zhong.,Liang, Zhi-qiang.,Li, Guo-hui.,Yi, Chang-hong.,...&Wang, Ke-yan.(2012).A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation.computational and theoretical chemistry,984,43-50. |
| MLA | Cheng, Wei-yuan,et al."A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation".computational and theoretical chemistry 984(2012):43-50. |
入库方式： OAI收割
来源：大连化学物理研究所
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