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题名: Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex
作者: Chen, YZ ;  Zhang, YL ;  Prohofsky, EW
刊名: PHYSICAL REVIEW E
出版日期: 1997
卷号: 55, 期号:5, 页码:5843-5848
关键词: BASE-PAIR ;  BOND ;  COPOLYMERS ;  DYNAMICS ;  PROTEIN ;  STATES ;  FIELD
学科分类: Physics
通讯作者: Chen, YZ , ACAD SINICA,INST THEORET PHYS,BEIJING 100080,PEOPLES R CHINA.
部门归属: PURDUE UNIV,DEPT PHYS,W LAFAYETTE,IN 47907
英文摘要: One of the binding modes of anticancer and antibiotic drugs bound to DNA is the formation of a cross link, i.e., binding is made through the formation of covalent bonds between a binding drug and DNA. In this work we present a computational method to calculate the binding stability of a drug cross linked to DNA. Our method is based on the modified self-consistent harmonic approach in which the disruption probability of the cross-linked bonds as well as hydrogen bonds is calculated from a statistical analysis of microscopic thermal fluctuational motions. A Morse potential with appropriate parameters is used to model the cross-linked covalent bonds. Our method is applied to an anticancer drug cisplatin-DNA oligomer d(CTCTAGTGCTCAC).d(GTGAGCACTAGAG) complex. We calculated the equilibrium binding constant of a cisplatin bound to this DNA oligomer. Our method can also be used to analyze the effect of drug binding on DNA base-pair thermal stability. We find that, despite the disruption of certain interbase H bonds, the thermal fluctuational opening probability P-op of base pairs in the cisplatin binding region is enhanced by the formation of non-Watson-Crick H bonds as well as cross-linked covalent bonds. Although the entire DNA helix is bent by cisplatin binding, the stability of the base pairs outside the binding region is only slightly affected by this deformation.
收录类别: SCI
原文出处: 查看原文
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/12482
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Recommended Citation:
Chen, YZ,Zhang, YL,Prohofsky, EW. Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex[J]. PHYSICAL REVIEW E,1997,55(5):5843-5848.
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