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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Guanidine Complexes of Platinum: A Theoretical Study
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Guanidine Complexes of Platinum: A Theoretical Study

机译：铂的胍基配合物：理论研究

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摘要

We have studied theoretically the complexes of model N-phenylguanidine/ ium derivatives with PtCl_3~- and PtCl_2 in different coordinating modes (mono- and bidentate) with different N atoms of the guanidine/ium moiety using the B3LYP/6-31+G** and LANL2DZ mixed basis set. This will aid the understanding of the complexation between platinum and the guanidine or guanidinium moiety in order to design dual anticancer agents that combine a guanidine-based DNA minor groove binder and a cisplatin-like moiety. Calculated interaction and relative energies, analysis of the electron density, and examination of the orbital interactions indicate that the most stable type of complex is that with a monodentate interaction between PtCl_3~- and guanidinium established through one of the NH_2 groups. Next, we optimized the structure of three bis-guanidinium diaromatic systems developed in our group as DNA minor groove binders and their complexation with PtCl_3~-, finding that the formation of Pt complexes of these minor groove binders is favorable and would produce stable monodentate coordinated systems.
机译：我们使用B3LYP / 6-31 + G *理论研究了模型N-苯基胍/鎓衍生物与PtCl_3〜-和PtCl_2在不同配位模式（单和二齿）与胍/鎓部分的不同N原子的配合物* *和LANL2DZ混合基集。这将有助于理解铂与胍或胍盐部分之间的络合物，以设计将基于胍的DNA小沟结合剂和顺铂样部分结合在一起的双重抗癌剂。计算出的相互作用和相对能，电子密度分析和轨道相互作用的研究表明，最稳定的配合物类型是通过NH_2基团之一建立的PtCl_3〜-与胍之间的单齿相互作用。接下来，我们优化了我们小组中开发的三个双胍基双芳族体系的结构，它们作为DNA小沟结合剂，并与PtCl_3〜-络合，发现这些小沟结合剂的Pt配合物的形成是有利的，并且会产生稳定的单齿配位系统。

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