Adsorption of Capsaicin into the Nanoconfined Interlayer Space of Montmorillonite by DFT Calculations

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 thera...

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Bibliographic Details
Published inJournal of pharmaceutical sciences Vol. 112; no. 3; pp. 798 - 807
Main Authors Soriano-Correa, Catalina, Pérez de la Luz, Alexander, Sainz-Díaz, C.Ignacio
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 01.03.2023
Subjects
Adsorption
Bentonite - chemistry
Caosaicin
Capsaicin
Clay
Confined space
Crystal structure
Density Functional Theory
Drug delivery
IR spectroscopy
Mineral surface
Molecular dynamics
Montmorillonite
Phyllosilicates
Montmorillonite
Adsorption
Mineral surface
Phyllosilicates
Molecular dynamics
Caosaicin
Drug delivery
IR spectroscopy
Confined space
Crystal structure
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Summary: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.
ISSN:0022-3549
1520-6017
DOI:10.1016/j.xphs.2022.10.024