Molecular Modelling of the Adsorption and Delivery of α-Pinene and Similar Terpenes of Essential Oils on Montmorillonite Surfaces.

ABSTRACT: Alkylic molecules are found as some of the main components of natural essential oils. These essential oils offer several therapeutic properties in skin treatments and cosmetics. Systems providing controlled release of these molecules through the skin tissue are a challenge for their applications. This work explores some properties of the crystal structure of α-pinene and the adsorption and desorption of five terpenoid components of essential oils, such as α-pinene, limonene, β-ocimene, β-caryophyllene, and β-elemene, in the confined surfaces provided by natural clay minerals, particularly montmorillonite (MNT). These terpenoids have a methyl-ethenyl group as their common structural feature. Molecular modelling calculations have been applied at the atomic scale, including force fields, quan

SUBMITTER: Kanwal S 

PROVIDER: S-EPMC12567106 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature