Amiloride is a drug used in the management and treatment of hypertension and heart failure and in the present work, the interaction of amiloride (AM) with (Be/Ca-O) and Ag doped nanocages were studied, based on the density functional theory (DFT) in a B3LYP/def2-TZVPPD level of theory. The drug’s adsorption was confirmed by the measurement of the adsorption energy of AM on the BeO, CaO, BeOAg and CaOAg surface, which were found to be around −6.05, −36.98, −13.11 and −8.79 eV respectively. There is an enhancement of different modes in the AM-nanocage’s Raman spectra in comparison with that of pristine AM. In CaOAg-AM, the steric effect is brilliantly reddened by the ring of aromatics' center. The present work can be extended to investigate the effect of other various types of nanorings and nanocages to study doping effects and drug delivery carrier properties.

中文翻译：

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阿米洛利 (AM) 药物与 (Be/Ca-O)12 和 Ag 掺杂纳米笼相互作用的 DFT 和 AIM 分析：第一原理研究

阿米洛利是一种用于治疗高血压和心力衰竭的药物，在目前的工作中，基于密度泛函理论，研究了阿米洛利（AM）与（Be/Ca-O）和Ag掺杂纳米笼的相互作用（ B3LYP/def2-TZVPPD 理论水平的 DFT）。通过测量AM在BeO、CaO、BeOAg和CaOAg表面上的吸附能证实了药物的吸附，发现吸附能分别约为-6.05、-36.98、-13.11和-8.79 eV。与原始AM相比，AM-纳米笼的拉曼光谱中不同模式有所增强。在 CaOAg-AM 中，芳香族中心环使空间效应变得非常红。目前的工作可以扩展到研究其他各种类型的纳米环和纳米笼的效果，以研究掺杂效应和药物输送载体特性。