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肿瘤蛋白MDMX与抑制剂PMI作用机制的分子动力学研究
Molecular Dynamics Insight into the Interaction Mechanism of Inhibitor PMI with MDMX

DOI: 10.12677/hjcb.2012.23003, PP. 27-33

Keywords: p53-MDMX相互作用;分子动力学;MM-PBSA;结合自由能
p53-MDMX Interaction
, Molecular Dynamics, MM-PBSA, Binding Free Energy

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Abstract:

恢复抑癌蛋白p53的功能已经成为一种治疗癌症的新途径。本文采用分子动力学模拟和MM-PBSA方法计算了抑制剂PMI与肿瘤蛋白MDMX的结合自由能。结果表明范德华相互作用驱动了PMIMDMX的结合。同时也使用基于残基对的自由能分解方法计算了残基残基相互作用,结果不仅表明PMI5个残基能与MDMX产生强烈的相互作用,而且也表明CH-CHCH-ππ-π相互作用主导了PMIMDMX疏水性裂缝中的结合。我们期望这个研究能为抑制p53-MDMX相互作用药物的研发提供理论上的启示。
Restoration of p53 function is considered to be a new therapeutic strategy for anti-cancers. Molecular Dynamics (MD) simulations coupled with Molecular

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