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Interaction mechanism of cholesterol/β-cyclodextrin complexation by combined experimental and computational approaches

Dai, Yunxiang ; Zhong, Jinfeng ; Li, Jiaqi ; Liu, Xiong ; Wang, Yonghua ; Qin, Xiaoli

Food hydrocolloids, 2022-09, Vol.130, p.107725, Article 107725 [Periódico revisado por pares]

Elsevier Ltd

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  • Título:
    Interaction mechanism of cholesterol/β-cyclodextrin complexation by combined experimental and computational approaches
  • Autor: Dai, Yunxiang ; Zhong, Jinfeng ; Li, Jiaqi ; Liu, Xiong ; Wang, Yonghua ; Qin, Xiaoli
  • Assuntos: Cholesterol/β-cyclodextrin inclusion complex ; Conformational search ; Density function theory ; Energy decomposition ; Interaction region indicator ; Non-covalent interaction
  • É parte de: Food hydrocolloids, 2022-09, Vol.130, p.107725, Article 107725
  • Descrição: It is crucial to accurately describe non-covalent weak interactions between the components of cholesterol/β-cyclodextrin inclusion complex in the modulation of its stability. Experimental and theoretical infrared spectra confirmed that the inclusion complex was successfully prepared. Phase solubility studies suggested the formation of 1:1 stoichiometric inclusion complex of cholesterol with β-CD. The inclusion complex showed higher decomposed temperature (327.3 °C) than physical mixture (321.6 °C), indicating improved thermal stability of inclusion complex. Conformational search and density functional theory calculations were performed to find the most stable conformation with the lowest complexation energy (−129.66 kJ/mol). Dispersion energy from van der Waals (−283.31 kJ/mol) contributed greatly on total bonding energy (−204.72 kJ/mol). The bond lengths of hydrogen bonds (O127⋅⋅⋅H221 and O220⋅⋅⋅H107) were 1.77 and 1.62 Å, respectively. Van der Waals and hydrogen bonds were necessary to drive spontaneous formation and maintain the stability of inclusion complex. This study revealed a deep insight into the formation mechanism of cholesterol/β-CD inclusion complex using computational and experimental approaches, providing theoretical basis for the removal of cholesterol from hydrocolloid-containing systems. [Display omitted] •Mechanism of β-CD complexation with cholesterol was illustrated through experimental and computational methods.•The thermal stability of cholesterol/β-CD inclusion complex was significantly improved.•Weak interactions of the complex were shown by means of images and data.•The inclusion complex was mainly stabilized by hydrogen bonds and van der Waals forces.
  • Editor: Elsevier Ltd
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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