药物载体因其在现代药物过程中的有效应用而被设计和调查得非常出色。在这项研究中，利用过渡金属（Ni和Zn）装饰了Mg12O12纳米簇，以实现甲磺酸二甲双胍（抗癌药物）的有效吸附。Ni和Zn的装饰允许两种几何形状，同样，甲磺酸二甲双胍的吸附也提供两种几何形状。密度泛函理论和时间相关密度泛函理论采用了B3LYP 6-311G（d，p）水平。Ni和Zn的装饰提供了良好的药物附着和分离，从其良好的吸附能值中观察到。进一步，甲磺酸二甲双胍吸附的纳米簇中能带隙的降低表明从较低能级到较高能级的高电荷转移是可实现的。药物载体系统在水溶剂中具有高效的工作机制，可见光吸收范围。自然键合轨道和偶极矩值表明，甲磺酸二甲双胍的吸附导致这些系统的电荷分离。此外，化学软度低，高电泳指数推荐这些系统是自然稳定的，反应性最小。因此，我们提供了一种新型的Ni和Zn装饰的Mg12O12纳米簇作为甲磺酸二甲双胍的高效载体，并建议实验者在未来的药物载体开发中使用它们。© 2023 The Authors.由美国化学会出版。

Drug carriers have been designed and investigated remarkably due to their effective use in the modern medication process. In this study, the decoration of the Mg12O12 nanocluster has been done with transition metals (Ni and Zn) for effective adsorption of metformin (anticancer drug). Decoration of Ni and Zn on a nanocluster allows two geometries, and similarly, the adsorption of metformin also provides two geometries. Density functional theory and time-dependent density functional theory have been employed at the B3LYP with 6-311G(d,p) level. The decoration of Ni and Zn offers good attachment and detachment of the drug, which is observed from their good adsorption energy values. Further, the reduction in the energy band gap is noted in the metformin-adsorbed nanocluster, which allows high charge transfer from a lower energy level to a high energy level. The drug carrier systems show an efficient working mechanism in a water solvent with the visible-light absorption range. Natural bonding orbital and dipole moment values suggested that the adsorption of the metformin causes charge separation in these systems. Moreover, low values of chemical softness with a high electrophilic index recommended that these systems are naturally stable with the least reactivity. Thus, we offer novel kinds of Ni- and Zn-decorated Mg12O12 nanoclusters as efficient carriers for metformin and also recommend them to experimentalists for the future development of drug carriers.© 2023 The Authors. Published by American Chemical Society.