| 分子模拟研究烯二炔环发色团分子从新制癌菌素的释放机理 |
| |
| 引用本文： | 赵熹,王嵩,徐晓华,黄旭日.分子模拟研究烯二炔环发色团分子从新制癌菌素的释放机理[J].化学学报,2009,67(16):1835-1838. |
| |
| 作者姓名： | 赵熹 王嵩 徐晓华 黄旭日 |
| |
| 作者单位： | (a吉林大学理论化学研究所 理论化学计算国家重点实验室 长春 130061) (b吉林大学中日联谊医院感染科 长春 130041) |
| |
| 基金项目： | 国家自然科学基金(No20773048);;吉林大学科研启动基金(No419080106439)资助项目 |
| |
| 摘 要： | 烯二炔环发色团分子(Enediyne ring chromophore)虽然对DNA具有较好的切割性, 但由于它缺乏稳定性, 必须与蛋白结合形成非共价化合物(即新制癌菌素: Neocarzinostatin)才能进入细胞发挥生理作用. 作为一种已在临床上应用的抗肿瘤药物, 烯二炔环发色团分子从结合蛋白释放到细胞过程仍然是不清楚的. 以新制癌菌素复合物和对应的结合蛋白的X射线衍射结构作为研究对象, 运用分子动力学的模拟和拉伸动力学方法研究烯二炔环发色团分子从结合蛋白中释放的机理. 模拟结果表明从萘酸基方向释放可能是烯二炔环发色团分子最佳的释放路径.
|
| 关 键 词： | 新制癌菌素 烯二炔环发色团分子 分子动力学 |
| 收稿时间： | 2009-1-8 |
| 修稿时间： | 2009-3-24 |
Molecular Simulation Study on the Enediyne Ring Chromophore Releasing Mechanism from the Holo-NCS Protein |
| |
| Zhao Xi,Wang Song,Xu Xiaohua,Huang Xuri.Molecular Simulation Study on the Enediyne Ring Chromophore Releasing Mechanism from the Holo-NCS Protein[J].Acta Chimica Sinica,2009,67(16):1835-1838. |
| |
| Authors: | Zhao Xi Wang Song Xu Xiaohua Huang Xuri |
| |
| Institution: | (a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061) (b Department of Infectious Diseases, China-Japan Union Hospital of Jilin University, Changchun 130041) |
| |
| Abstract: | The enediyne ring chromophore with strong DNA cleavage activity of neocarzinostatin is labile and therefore must be stabilized by forming the complex (binding protein+chromophore: holo-NCS). Though holo-NCS has gained much attention in clinical use as well as for drug delivery systems, the chromophore-releasing mechanism to trigger binding to the target DNA with high affinity and producing DNA damage remains unclear. In this work, the complex of neocarzinostatin and binding protein corresponding to the comp... |
| |
| Keywords: | neocarzinostatin enediyne ring chromophore molecular dynamics simulation |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
