{"title":"Interactions of α-Tocopherol in F127/lignin microemulsions: A DFT and semi-empirical study","authors":"Pouya Karimi , Abbas Rahdar , Francesco Baino","doi":"10.1016/j.jciso.2024.100105","DOIUrl":null,"url":null,"abstract":"<div><p>Tocopherols are fat soluble substances with antioxidant properties. The α-Tocopherol (T) is the major form of Tocopherols and can decrease the risk of cancer. F127-based and Lignin-based oil-in-water microemulsions seem to increase the bioavailability of T and cause better release of this therapeutic agent. Thus, T-loaded microemulsions were designed by means of density functional theory (DFT) and semi-empirical methods. Atoms in molecules (AIM), natural bond orbital (NBO) analyses, localized molecular orbital energy decomposition analysis (LMO-EDA), and density of states plots were employed to explore the effective factors on the strength of the interactions between surfactants and T. Results indicate that F127-T complexes are more stable than Lignin-T ones. Furthermore, the stable release of T in microemulsions is due to the electrostatic interactions between surfactants and T. Formation of hydrogen bond (HB) interactions between surfactants and T stabilizes the microemulsion system. These interplays are suggested to take part in the better function of T in microemulsions compared to free T. The semi-empirical study reveals that the heats of formation (ΔH<sub>f</sub> values) of the F127-T complexes are less negative than those for the Lignin-T ones.</p></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666934X24000047/pdfft?md5=fb7a0d042622fb2e7d83843e91b410dd&pid=1-s2.0-S2666934X24000047-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"JCIS open","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666934X24000047","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Materials Science","Score":null,"Total":0}
引用次数: 0
Abstract
Tocopherols are fat soluble substances with antioxidant properties. The α-Tocopherol (T) is the major form of Tocopherols and can decrease the risk of cancer. F127-based and Lignin-based oil-in-water microemulsions seem to increase the bioavailability of T and cause better release of this therapeutic agent. Thus, T-loaded microemulsions were designed by means of density functional theory (DFT) and semi-empirical methods. Atoms in molecules (AIM), natural bond orbital (NBO) analyses, localized molecular orbital energy decomposition analysis (LMO-EDA), and density of states plots were employed to explore the effective factors on the strength of the interactions between surfactants and T. Results indicate that F127-T complexes are more stable than Lignin-T ones. Furthermore, the stable release of T in microemulsions is due to the electrostatic interactions between surfactants and T. Formation of hydrogen bond (HB) interactions between surfactants and T stabilizes the microemulsion system. These interplays are suggested to take part in the better function of T in microemulsions compared to free T. The semi-empirical study reveals that the heats of formation (ΔHf values) of the F127-T complexes are less negative than those for the Lignin-T ones.