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首页> 外文会议>第三届国际分子模拟与信息技术应用学术会议 >Co(phen)2dpq3+-sheared DNA interactions: Investigation into the basis for major groove recognition and repair
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Co(phen)2dpq3+-sheared DNA interactions: Investigation into the basis for major groove recognition and repair

机译：Co（phen）2dpq 3 +-剪切的DNA相互作用：调查主要凹槽识别和修复的基础。

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The interactions between the chiral metal complexes △- and Λ-[Co(phen)2dpq]3+ (phen and dpq stand for 1,10-phenanthroline and dipyndo [3,2-d:2,3-f]quinoxaline, respectively; we abbreviated △ to "D" and Λ to "L") and sheared DNA d(CCGAATGAGG)2 were studied with molecular modeling method. The results reveal that the interactions show obvious enantio-selectivity, groove-selectivity and site-specificity. The intercalation of D-isomer in A4T5/T5A4 region of DNA major groove was the most preferential binding mode. While when L-isomer intercalated into its preferential binding site (A3A4/G6T5 region of major groove), the conformation of sheared base pairs was converted to the parallel form, that is to say that the sheared mismatch was repair in conformational level. Further analyses show: (1) The steric interaction, especially the electrostatic part, is the determinant of the recognition events; (2) The structural incitant factor of repair events is the inevitable collision between the ancillary ligand phen and mismatched G2 base, while the thermodynamic incitant factor is the great decrease of energy brought by the integral π-π stack among normal bases, mismatched bases and dpq ligand.
机译：手性金属配合物△-和Λ-[Co（phen）2dpq] 3+之间的相互作用（phen和dpq分别代表1,10-菲咯啉和二炔[3,2-d：2,3-f]喹喔啉;我们将△缩写为“ D”，将Λ缩写为“ L”），并使用分子建模方法研究了剪切的DNA d（CCGAATGAGG）2。结果表明，相互作用显示出明显的对映选择性，凹槽选择性和位点特异性。 D-异构体在DNA主沟的A4T5 / T5A4区域的插入是最优先的结合方式。当L-异构体插入其优先结合位点（主沟的A3A4 / G6T5区）时，剪切碱基对的构象转化为平行形式，也就是说，剪切错配在构象水平上得到了修复。进一步的分析表明：（1）空间相互作用，尤其是静电部分，是识别事件的决定因素; （2）修复事件的结构性诱因是辅助配体phen与失配的G2碱基之间不可避免的碰撞，而热力学诱因是正常的碱基，失配的碱基和不对称的π-π堆所带来的能量大幅度下降。 dpq配体。

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