MCL-1及其BH3 螺旋结合自由能计算研究蛋白-蛋白相互作用原理

doi:10.7523/j.issn.2095-6134.2012.5.005

摘要/Abstract

摘要： MCL-1蛋白是细胞增殖和分化的一个关键调控因子. 使用MM-PBSA方法预测MCL-1蛋白与其野生型和碳氢化合物钉子修饰的BH3多肽形成的2个复合物的结合自由能. 结果表明,碳氢化合物钉子对多肽与MCL-1的亲和力影响有限; 并利用自由能分解(BFED)计算部分残基的能量贡献. 疏水效应是稳定复合物结构的主要因素,它同时被额外的静电相互作用强化. 该研究在原子水平上探究蛋白-蛋白相互作用机理,提供了新的癌症治疗候选药物.

关键词: MCL-1, 细胞凋亡, 分子动力学模拟

Abstract: MM-PBSA approach is applied to evaluate the binding affinities for the MCL-1 complexes with the wild-type and hydrocarbon-stapled MCL-1 BH3 peptides. The hydrophobic effect is the main contribution to the stabilization. Moreover, the interactions are reinforced by additional electrostatic interactions. This study gives insight into protein-protein interaction mechanism at the atomic level.

Key words: MCL-1, apoptosis, MD simulation

中图分类号:

刘广, 李良, 赵润宁, 陈杭, 李丹, 韩聚广. MCL-1及其BH3 螺旋结合自由能计算研究蛋白-蛋白相互作用原理[J]. 中国科学院大学学报, 2012, 29(5): 605-613.

LIU Guang, LI Liang, ZHAO Run-Ning, CHEN Hang, LI Dan, HAN Ju-Guang. Insights into protein-protein interaction by free energy calculation for human MCL-1 with its BH3 α-helix complex[J]. , 2012, 29(5): 605-613.

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