Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine have been used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies have been studied in gas phase and water at M06-2X /6-31G** level of theory. The calculated energies represent the high-energy stability of CPSeNP/PCA 1-11 configurations. Solvation energies showed that drug solubility increases, which is a major factor for their use in drug delivery. Regarding to quantum molecular descriptors such as hardness and electrophilic power, the drug reactivity increases in the vicinity of SeNP. The QTAIM analysis revealed that intramolecular interaction Se-L (L =O, H , S, C , N) plays an important role in the system. Se-L interaction in all configurations is relevant to weak interactions. The configurations that PCA drug is located in parallel with the carrier (CPSeNP) are more stable than penicillamine-CP or penicillamine-SeNP systems.

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硒覆盖的环肽纳米颗粒用于青霉素的药物递送：DFT研究

使用针对青霉素胺（PCA）抗癌药在硒环肽纳米粒子（CPSeNP）上的性能的模型，已研究了11种非共价构型。Se8环模型和环八甘氨酸已分别用于硒纳米颗粒（SeNP）和环肽（CP）。在气相和水中以M06-2X / 6-31G **理论水平研究了结合能，量子分子描述符和溶剂化能。计算出的能量代表CPSeNP / PCA 1-11配置的高能量稳定性。溶剂化能表明药物溶解度增加，这是其在药物递送中使用的主要因素。关于诸如硬度和亲电能力的量子分子描述，在SeNP附近药物反应性增加。QTAIM分析表明，分子内相互作用Se-L（L = O，H，S，C，N）在系统中起重要作用。在所有配置中，Se-L相互作用都与弱相互作用有关。PCA药物与载体（CPSeNP）平行放置的构型比青霉素-CP或青霉素-SeNP系统更稳定。