| Structure of cis-[Pt(NH_3)(2-picoline)]~(2+) and DNA adduct and its bonding characteristics |
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| 引用本文： | JIA Muxin,LIU Kai,YANG Zuoyin & CHEN GuangjuDepartment of Chemistry,Beijing Normal University,Beijing 100875,China,Beijing General Research Institute of Mining and Metullargy,Beijing 100044,China. Structure of cis-[Pt(NH_3)(2-picoline)]~(2+) and DNA adduct and its bonding characteristics[J]. 中国科学B辑(英文版), 2004, 47(1) |
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| 作者姓名： | JIA Muxin LIU Kai YANG Zuoyin & CHEN GuangjuDepartment of Chemistry Beijing Normal University Beijing 100875 China Beijing General Research Institute of Mining and Metullargy Beijing 100044 China |
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| 作者单位： | JIA Muxin，LIU Kai，YANG Zuoyin & CHEN GuangjuDepartment of Chemistry，Beijing Normal University，Beijing 100875，China;Beijing General Research Institute of Mining and Metullargy，Beijing 100044，China |
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| 基金项目： | 国家自然科学基金，国家重点基础研究发展计划(973计划)，教育部高校骨干教师资助计划 |
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| 摘 要： | Several methods including molecular mechanics, molecular dynamics, ONIOM that combines quantum chemistry with molecular mechanics and standard quantum chemistry are used to study the configuration and electron structures of an adduct of the DMA segment d(ATACATG*G*TACATA)-d(TATGTACCATGTAT) with cis-[Pt(NH3)(2-Picoline)]2+. The investigation shows that the configuration optimized by ONIOM is similar to that determined by NMR. Strong chemical bonds between Pt of the complex and two N7s of neighboring guanines in the DNA duplex and hydrogen bond between the NH3of the complex and O6 of a nearby guanine have a large impact on the configuration of the adduct. Chemical bonds, the aforementioned hydrogen bond, and the interaction between a methyl of the complex and a methyl of the base in close proximity are critical for the complex to specifically recognize DNA.
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Structure of cis-[Pt(NH3)(2-picoline)]2+ and DNA adduct and its bonding characteristics |
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| JIA Muxin,LIU Kai,Yang Zuoyin,CHEN Guangju. Structure of cis-[Pt(NH3)(2-picoline)]2+ and DNA adduct and its bonding characteristics[J]. Science in China(Chemistry), 2004, 47(1) |
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| Authors: | JIA Muxin LIU Kai Yang Zuoyin CHEN Guangju |
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| Affiliation: | 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;Beijing General Research Institute of Mining and Metullargy, Beijing 100044, China
2. Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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| Abstract: | Several methods including molecular mechanics, molecular dynamics, ONIOM that combines quantum chemistry with molecular mechanics and standard quantum chemistry are used to study the configuration and electron structures of an adduct of the DMA segment d(ATACATG*G*TACATA)-d(TATGTACCATGTAT) with cis-[Pt(NH3)(2-Picoline)]2+. The investigation shows that the configuration optimized by ONIOM is similar to that determined by NMR. Strong chemical bonds between Pt of the complex and two N7s of neighboring guanines in the DNA duplex and hydrogen bond between the NH3of the complex and O6 of a nearby guanine have a large impact on the configuration of the adduct. Chemical bonds, the aforementioned hydrogen bond, and the interaction between a methyl of the complex and a methyl of the base in close proximity are critical for the complex to specifically recognize DNA. |
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| Keywords: | cis-[PtCl_2(NH_3)(2-Pic)] DNA segment ONIOM molecular mechanics molecular dynamics. |
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