Interactions of α-Tocopherol in F127/lignin microemulsions: A DFT and semi-empirical study

Q3 Materials Science JCIS open Pub Date : 2024-02-07 DOI:10.1016/j.jciso.2024.100105
Pouya Karimi , Abbas Rahdar , Francesco Baino
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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.

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α-生育酚在 F127/木质素微乳液中的相互作用:DFT 和半经验研究
生育酚是具有抗氧化特性的脂溶性物质。α-生育酚(T)是生育酚的主要形式,可以降低癌症风险。基于 F127 和木质素的水包油微乳剂似乎能提高生育酚的生物利用率,并能更好地释放这种治疗剂。因此,我们采用密度泛函理论(DFT)和半经验方法设计了载 T 的微乳剂。结果表明,F127-T 复合物比木质素-T 复合物更稳定。此外,T 在微乳液中的稳定释放是由于表面活性剂和 T 之间的静电作用。半经验研究表明,F127-T 复合物的形成热(ΔHf 值)比木质素-T 复合物的负值小。
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JCIS open
JCIS open Physical and Theoretical Chemistry, Colloid and Surface Chemistry, Surfaces, Coatings and Films
CiteScore
4.10
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0.00%
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0
审稿时长
36 days
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