Abstract

Nano-cage based materials are nowadays broadly investigated due to their potential applications as biosensors and drug delivery systems. In the current study, we evaluated the adsorption behavior of Aromasin (AMS) drug on C₂₀ and C₂₄ nano-cages at the PBE/6-311G** level of theory. AMS drug can be adsorbed on the C₂₀ and C₂₄ nano-cages generally via their C=O and C–H groups. The physisorption of AMS drug from its C=O group onto C₂₀ and C₂₄ nano-cages is the most stable in comparison with the C–H group. The electronic and structural properties of the C₂₀ in comparison with C₂₄ can be enhanced when AMS drug adsorbed on it. The AMS adsorption onto the C₂₀ changes the polarity of the pure nano-cage as displayed by the calculated dipole moment values. Our results suggest that C₂₀ may be used for drug delivery systems.

中文翻译：

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香气素在C 20和C 24纳米笼上的吸附行为：密度泛函理论研究

摘要

基于纳米笼子的材料由于其在生物传感器和药物输送系统中的潜在应用，如今已受到广泛研究。在当前研究中，我们在理论水平PBE / 6-311G **下评估了香精（AMS）药物在C ₂₀和C ₂₄纳米笼子上的吸附行为。AMS药物通常可以通过其C = O和C–H基团吸附在C ₂₀和C ₂₄纳米笼上。与C–H组相比，AMS药物从其C = O组到C ₂₀和C ₂₄纳米笼的物理吸附最稳定。与C ₂₄相比，C ₂₀的电子和结构性质当AMS药物吸附在其上时可以增强作用。AMS吸附到C _20上会改变纯纳米笼的极性，如计算出的偶极矩值所示。我们的结果表明，C ₂₀可用于药物输送系统。