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Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex
Chen, YZ; Zhang, YL; Prohofsky, EW; Chen, YZ , ACAD SINICA,INST THEORET PHYS,BEIJING 100080,PEOPLES R CHINA.
1997
发表期刊PHYSICAL REVIEW E
ISSN1063-651X
卷号55期号:5页码:5843-5848
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.
部门归属PURDUE UNIV,DEPT PHYS,W LAFAYETTE,IN 47907
关键词Base-pair Bond Copolymers Dynamics Protein States Field
学科领域Physics
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收录类别SCI
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/12482
专题理论物理所1978-2010年知识产出
通讯作者Chen, YZ , ACAD SINICA,INST THEORET PHYS,BEIJING 100080,PEOPLES R CHINA.
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Chen, YZ,Zhang, YL,Prohofsky, EW,et al. Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex[J]. PHYSICAL REVIEW E,1997,55(5):5843-5848.
APA Chen, YZ,Zhang, YL,Prohofsky, EW,&Chen, YZ , ACAD SINICA,INST THEORET PHYS,BEIJING 100080,PEOPLES R CHINA..(1997).Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex.PHYSICAL REVIEW E,55(5),5843-5848.
MLA Chen, YZ,et al."Binding stability of a cross-linked drug: Calculation of an anticancer drug cisplatin-DNA complex".PHYSICAL REVIEW E 55.5(1997):5843-5848.
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