de Freitas Camila Auad Beltrão, Costa Clauber Henrique Souza, da Costa Kauê Santana, da Paz Simone Patrícia Aranha, Silva José Rogério A, Alves Cláudio Nahum, Lameira Jerônimo
Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Pará, Brazil.
Laboratório de Simulação Computacional, Instituto de Biodiversidade, Universidade Federal do Oeste do Pará, Unidade Tapajós, Santarém, Pará, Brazil.
Front Chem. 2023 Jan 9;10:1061624. doi: 10.3389/fchem.2022.1061624. eCollection 2022.
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.
丁香酚是一种具有众所周知的驱避活性的天然化合物。然而，由于该化合物具有高挥发性和热不稳定性，其在制药和化妆品领域的应用受到限制。纳米封装可为多种化合物提供保护、稳定性、保存性和控释功能。在此，将丁香酚包合于β-环糊精中，并通过X射线衍射分析（XRD）和傅里叶变换红外光谱（FTIR）对该复合物进行了表征。此外，我们利用分子动力学模拟来探究随着温度升高丁香酚-β-环糊精复合物的稳定性。我们的计算结果展示了丁香酚-β-环糊精复合物的分子相互作用和构象变化细节，并解释了其在27°C至48°C之间的稳定性，从而使其能够用于经受不同温度的制剂中。
