蒙脱石
吸附
辣椒素
密度泛函理论
分子
化学
分子间力
Crystal(编程语言)
计算化学
材料科学
化学工程
化学物理
物理化学
有机化学
生物化学
受体
计算机科学
工程类
程序设计语言
作者
Catalina Soriano‐Correa,Alexander Pérez de la Luz,C. Ignacio Sainz‐Díaz
标识
DOI:10.1016/j.xphs.2022.10.024
摘要
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.
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