Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas-Universidad de Granada, Av. de las Palmeras, 4, 18100-Armilla, Granada, Spain; Unidad de Química Computacional, Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Iztapalapa, C.P. 09230 Mexico City, Mexico.
Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas-Universidad de Granada, Av. de las Palmeras, 4, 18100-Armilla, Granada, Spain; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, Mexico City, 09340, Mexico.
J Pharm Sci. 2023 Mar;112(3):798-807. doi: 10.1016/j.xphs.2022.10.024. Epub 2022 Oct 29.
Capsaicin is the main compound responsible of the hot sense of the chili fruits. This compound has interesting therapeutic properties including anticancer, anti-inflammatory effects, and analgesic. However, its use has several secondary effects, such as skin irritation and allergies. Then, new therapeutic strategies are searched in order to overcome these problems. Montmorillonite has proved to be an excellent excipient for the release of pharmaceutical drugs. In this work, the molecular structure and crystal structure of capsaicin, and the adsorption of this molecule into the interlayer space of montmorillonite have been studied using quantum mechanical calculations based on Density Functional Theory (DFT) level of theory and molecular dynamics simulations. The crystal structure has been predicted with these calculations and the intermolecular interactions have been determined with a higher resolution than the previous experimental data. The adsorption of capsaicin into the confined interlayer space of montmorillonite is energetically favourable with low and high octahedral charge. This adsorption can be monitored by IR spectroscopy observing frequency shifts in some bands during the adsorption. This enhances the use of these clay minerals for capsaicin therapeutic formulations.
辣椒素是导致辣椒果实辣味的主要化合物。这种化合物具有有趣的治疗特性，包括抗癌、抗炎和镇痛作用。然而，其使用有几个次要影响，如皮肤刺激和过敏。因此，人们正在寻找新的治疗策略来克服这些问题。蒙脱石已被证明是一种用于释放药物的优良赋形剂。在这项工作中，使用基于密度泛函理论（DFT）水平的量子力学计算和分子动力学模拟研究了辣椒素的分子结构和晶体结构，以及该分子被吸附到蒙脱石的层间空间中。通过这些计算预测了晶体结构，并确定了比以前的实验数据更高分辨率的分子间相互作用。辣椒素在低和高八面体电荷的情况下被吸附到蒙脱石的受限层间空间中是能量有利的。这种吸附可以通过红外光谱法监测，在吸附过程中观察到一些带的频率位移。这增强了这些粘土矿物在辣椒素治疗配方中的使用。
