| CDK2-抑制剂结合自由能计算 |
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| 引用本文： | 蒋勇军,曾敏,周先波,邹建卫,俞庆森.CDK2-抑制剂结合自由能计算[J].化学学报,2004,62(18):1751-1754. |
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| 作者姓名： | 蒋勇军 曾敏 周先波 邹建卫 俞庆森 |
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| 作者单位： | 浙江大学宁波理工学院分子设计与营养工程市重点实验室,宁波,315104;浙江大学宁波理工学院分子设计与营养工程市重点实验室,宁波,315104;浙江大学宁波理工学院分子设计与营养工程市重点实验室,宁波,315104;浙江大学宁波理工学院分子设计与营养工程市重点实验室,宁波,315104;浙江大学宁波理工学院分子设计与营养工程市重点实验室,宁波,315104 |
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| 基金项目： | 宁波市博士基金 (Nos.2 0 0 4A61 0 0 1 0 ,2 0 0 4A61 0 0 1 8)资助项目 |
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| 摘 要： | 细胞周期蛋白依赖性激酶Ⅱ(cyclin-dependent kinase 2,CDK2)是一种重要的治疗癌症的靶标.本文中采用分子动力学取样,运用MM-PBSA/GBSA两种方法计算了CDK2-NU6102复合物的绝对结合自由能.通过能量分解的方法考察了CDK2大分子主要残基与配体NU6102之间的相互作用和识别.
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| 关 键 词： | 分子动力学 MM-PBSA/GBSA 结合自由能 CDK2 抑制剂 |
Free Energy Analysis of CDK2-Inhibitor Interaction |
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| JIANG,Yong-Jun ZENG,Min ZHOU,Xian-Bo ZOU,Jian-Wei YU,Qing-Sen.Free Energy Analysis of CDK2-Inhibitor Interaction[J].Acta Chimica Sinica,2004,62(18):1751-1754. |
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| Authors: | JIANG Yong-Jun ZENG Min ZHOU Xian-Bo ZOU Jian-Wei YU Qing-Sen |
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| Institution: | Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104 |
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| Abstract: | The cyclin-dependent kinases play important roles in regulation of the cell cycle. Their inhibitors have entered clinical trials to treat cancer. In the paper, the absolute binding free energy of cyclin-dependent kinase 2 with a potent purine-base inhibitor NU6102 was calculated by molecular dynamics simulation with MM-PBSA/GBSA methods, and reasonable results were obtained. Furthermore, the interaction between CDK2 and NU6102 was evaluated by energy decomposition analysis. |
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| Keywords: | molecular dynamics MM_PBSA/GBSA binding free energy CDK2 inhibitor |
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