DataSheet1_Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin.docx

Eugenol is a natural compound with well-known repellent activity. However, its pharmaceutical and cosmetic applications are limited, since this compound is highly volatile and thermolabile. Nanoencapsulation provides protection, stability, conservation, and controlled release for several compounds. Here, eugenol was included in β-cyclodextrin, and the complex was characterized through X-ray diffraction analysis (XRD) and Fourier-transform infrared spectroscopy (FTIR). Additionally, we used molecular dynamics simulations to explore the eugenol–β-cyclodextrin complex stability with temperature increases. Our computational result demonstrates details of the molecular interactions and conformational changes of the eugenol–β-cyclodextrin complex and explains its stability between temperatures 27°C and 48°C, allowing its use in formulations that are subjected to varied temperatures.

丁香酚（Eugenol）是一种天然化合物，其驱避活性已得到广泛公认。然而，由于该化合物挥发性极强且热不稳定性高，其在医药与化妆品领域的应用受到极大限制。纳米封装技术可为多种化合物提供保护、稳定化、保质保存与控释效果。本研究将丁香酚包埋于β-环糊精（β-cyclodextrin）中，并通过X射线衍射分析（X-ray diffraction analysis, XRD）与傅里叶变换红外光谱（Fourier-transform infrared spectroscopy, FTIR）对该复合物进行了表征。此外，本研究采用分子动力学模拟（molecular dynamics simulations），探究了温度升高过程中丁香酚-β-环糊精复合物的稳定性变化。计算结果揭示了该复合物的分子相互作用与构象变化细节，阐明了其在27℃至48℃温度区间内的稳定性，使其可应用于需经受温度波动的制剂配方中。