This paper presents a study on the potential use of transition metal (TM)-decorated MgO nanocages, namely Ni, Pd, and Pt, in improving the efficacy and safety of chlormethine (ClM). The research employs density functional theory calculations to explore the electronic properties and adsorption behavior of ClM on the surface of TM-MgO nanocages. The study also investigates the most reactive sites of ClM and TM-MgO nanocages through molecular electrostatic potential plots. The findings reveal that Ni-MgO causes significant changes in electronic properties upon ClM adsorption, with a decrease in the energy gap of frontier molecular orbitals and an increase in electrical conductivity. Meanwhile, Pd-MgO is a suitable Φ-type sensor for ClM detection. The results suggest that TM-decorated MgO nanocages could enhance the effectiveness and safety of ClM and have the potential to be used as a drug delivery system, thus warranting further investigation.

中文翻译：

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过渡金属修饰的 MgO 纳米笼作为氯次甲基药物的药物载体

本文介绍了过渡金属 (TM) 装饰的 MgO 纳米笼（即 Ni、Pd 和 Pt）在提高氯次碱 (ClM) 的功效和安全性方面的潜在用途的研究。该研究采用密度泛函理论计算来探讨ClM在TM-MgO纳米笼表面的电子特性和吸附行为。该研究还通过分子静电势图研究了 ClM 和 TM-MgO 纳米笼最具反应性的位点。研究结果表明，Ni-MgO 在 ClM 吸附后会导致电子特性发生显着变化，前沿分子轨道能隙减小，电导率增加。同时，Pd-MgO是一种适合ClM检测的Φ型传感器。结果表明，TM 装饰的 MgO 纳米笼可以提高 ClM 的有效性和安全性，并有可能用作药物输送系统，因此值得进一步研究。