Graphene is the newest form of elemental carbon and it is becoming rapidly a potential candidate in the framework of nano‐bio research. Many reports confirm the successful use of graphene‐based materials as carriers of anticancer drugs having relatively high loading capacities compared with other nanocarriers. Here, the outcomes of a systematic study of the adsorption behavior of FDA approved PtII drugs cisplatin, oxaliplatin, and carboplatin on surface models of pristine, holey, and nitrogen‐doped holey graphene are reported. DFT investigations in water solvent have been carried out considering several initial orientations of the drugs with respect to the surfaces. Adsorption free energies, calculated including basis set superposition error (BSSE) corrections, result to be significantly negative for many of the drug@carrier adducts indicating that tested layers could be used as potential carriers for the delivery of anticancer PtII drugs. The reduced density gradient (RDG) analysis allows to show that many kinds of non‐covalent interactions, including canonical H‐bond, are responsible for the stabilization of the formed adducts.

中文翻译：

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使用基于石墨烯的纳米片作为 PtII 化疗药物输送系统的计算评估

石墨烯是元素碳的最新形式，它正在迅速成为纳米生物研究框架中的潜在候选者。许多报告证实石墨烯基材料成功用作抗癌药物的载体，与其他纳米载体相比具有相对较高的负载能力。这里是 FDA 批准的 Pt 吸附行为的系统研究结果二据报道，药物顺铂、奥沙利铂和卡铂在原始、多孔和氮掺杂多孔石墨烯的表面模型上。考虑到药物相对于表面的几个初始方向，已经在水溶剂中进行了 DFT 研究。吸附自由能（包括基组叠加误差 (BSSE) 校正）计算得出，许多药物@载体加合物的结果显着为负，表明测试层可用作抗癌 Pt 递送的潜在载体二药物。降低密度梯度 (RDG) 分析表明，多种非共价相互作用，包括典型的氢键，负责形成的加合物的稳定。