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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Activation of carboplatin by carbonate: A theoretical investigation
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Activation of carboplatin by carbonate: A theoretical investigation

机译：碳酸盐活化卡铂的理论研究

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We carried out a theoretical study to investigate the thermodynamics and the kinetics of the activation of the anticancer drug carboplatin in a carbonate buffer, a process which has been suggested to play an important role in the uptake, antitumor activity and toxicity of this drug. The initial stages of this process have been investigated by considering both the carbonate and the bicarbonate ions, the main species in a carbonate buffer at physiological pH, as the attacking species and consist of an initial ring-opening step, involving the displacement of one arm of the chelating ring by the carbonate ion, followed by the protonation of the ring-opened carbonate to the corresponding bicarbonate species and its subsequent decarboxylation to give the final hydroxo product. The obtained results show that the overall process is exoergonic with relatively low activation free energy (below 120 kJ mol ~(-1)), suggesting that the reaction with carbonate might represent a viable pathway for the activation of carboplatin to give active intermediates which, in the biological environment, may easily further react to give thermodynamically more stable species.
机译：我们进行了理论研究，以研究在碳酸盐缓冲液中抗癌药物卡铂活化的热力学和动力学，该过程被认为在该药物的吸收，抗肿瘤活性和毒性中起着重要作用。已通过考虑碳酸盐和碳酸氢根离子（在生理pH下处于碳酸盐缓冲液中的主要物质）作为攻击物质来研究此过程的初始阶段，该过程包括一个初始的开环步骤，涉及一只手臂的移位通过碳酸根离子使螯合环脱除，然后将开环的碳酸根质子化为相应的碳酸氢根物质，然后使其脱羧，得到最终的羟基产物。获得的结果表明，整个过程是外能的，具有相对较低的活化自由能（低于120 kJ mol〜（-1）），这表明与碳酸盐的反应可能代表了活化卡铂以产生活性中间体的可行途径，在生物环境中，可能容易进一步反应以产生热力学上更稳定的物质。

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