Abstract

In our previous work, we illustrated that tetrachroridoplatinum(IV) complex with dipyridylamine (Pt^IVdpa) exhibited to be a selective cytotoxic drug, among a series of similar analogues in the in vitro study. In this research, by means of the Becke3LYP DFT functional calculations, Pt^IVdpa was compared with a known platinum(IV) drug, tetraplatin (Pt^IVdach), theoretically. The mechanism of two-electron reduction of Pt^IVdpa was followed thoroughly, in comparison with Pt^IVdach. The relative Gibbs energies for initial intermediate 5-coordinated [Pt^IV(dpa)Cl₃]⁺ and also for the last product 4-coordinated [Pt^II(dpa)Cl₂] is lower than those found for Pt^IVdach. However, since guanosine binds with platinum center, the relative energies become more for compounds with dpa than with dach. It seems the hydrogen bonds play a crucial role in the stability of intermediates and transition states.

中文翻译：

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DFT研究了两种拟议的抗癌铂（IV）药物

摘要

在我们先前的工作中，我们阐明了四氯吡喃铂（IV）与二吡啶胺（Pt ^IV dpa ）的复合物在体外研究的一系列类似类似物中表现出是选择性的细胞毒性药物。在这项研究中，通过Becke3LYP DFT功能计算，将Pt ^IV dpa与已知的铂（IV）药物四铂（Pt ^IV dach）进行了理论比较。与Pt ^IV dach相比，彻底遵循了Pt ^IV dpa的双电子还原机理。初始中间体5配位[Pt ^IV（dpa）Cl ₃ ] ⁺以及最后产物4配位[Pt ^II ]的相对吉布斯能（dpa）Cl ₂ ]低于Pt ^IV dach。但是，由于鸟苷与铂中心键合，具有dpa的化合物的相对能量比具有dach的化合物的相对能量更多。氢键似乎在中间体和过渡态的稳定性中起关键作用。