Heptaplatin is an approved platinum based cytostatic drug for the treatment of gastric cancers. The hydrolytic bio-transformation of Heptaplatin and the platination processes of guanine(G) and adenine(A) with resulting mono and di-aquated species of Heptaplatin have been investigated using density functional theory (DFT) combined with the conductor like dielectric continuum model (CPCM) approach, to spotlight the drug activation energy profiles and their binding mechanisms. The stationary points on the potential energy surfaces were fully optimized and characterized. The mono-functional binding of Heptaplatin, guanine as target over adenine due to electronic factors and more favorable hydrogen-bonds pattern.

中文翻译：

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第三代抗癌药物七铂的生物转化及其与DNA嘌呤碱基相互作用的理论研究

Heptaplatin是一种经批准的用于治疗胃癌的铂类细胞抑制药物。使用密度泛函理论（DFT）结合导体之类的电介质连续体模型，研究了七铂的水解生物转化以及鸟嘌呤（G）和腺嘌呤（A）的电镀过程以及由此产生的一元和二元七铂物种。 CPCM）方法，以重点介绍药物活化能谱及其结合机理。势能表面上的固定点已得到充分优化和表征。由于电子因素和更有利的氢键模式，七铂和鸟嘌呤的单官能结合超过了腺嘌呤。