A computational study of the interactions between anthocyans and cyclodextrins

Our plain-English summary of A computational study of the interactions between anthocyans and cyclodextrins, by R. Pop, A. Căta, M.N. Ștefănuț, et al (Zeitschrift Für Naturforschung. C, a Journal of Biosciences, 2020).

The study

• Authors: R. Pop, A. Căta, M.N. Ștefănuț, I.M. Carmen Ienașcu
• Journal: Zeitschrift Für Naturforschung. C, a Journal of Biosciences
• Published: 2020;75(11-12):433-441
• Cited by: 1 article, as counted by NIH iCite
• Read it: PubMed · Publisher

Abstract

The interactions between six anthocyans (cyanidin-3-O-glucoside, delphinidin-3-O-glucoside, malvidin-3-O-glucoside, cyanidin-3-O-rutinoside, delphinidin-3-O-rutinoside, malvidin-3-O-rutinoside) and cyclodextrins were investigated by means of computational techniques. Four different structures of the aforementioned anthocyans were considered, as a result of the dependence structure - pH value (flavylium cations in acidic medium, hemiketals in neutral solutions and two tautomeric quinones in alkaline environment). The results outlined that the anthocyanidin-3-O-rutinoside are favored for the obtaining of inclusion complexes with the cyclodextrins, mostly due to the larger number of OH groups involved in the formation of hydrogen bonds. For all the four types of structures, best results have been obtained for β- and γ-cyclodextrins.

In plain English

This was a computer modelling (molecular docking) study. It did not study people or asbestos. The authors modelled how six anthocyans interact with three ring-shaped sugar molecules (alpha-, beta- and gamma-cyclodextrin), including whether they form inclusion complexes. Anthocyans are plant pigments that colour vegetables and flowers; the six were glucoside and rutinoside forms of cyanidin, delphinidin and malvidin. Their structure changes with acidity, so each was modelled in four forms. The authors reported that predicted binding to alpha-cyclodextrin was much weaker than to beta- and gamma-cyclodextrin. They attributed this to the pigments' relatively large size, which they said allows only partial inclusion in the host molecule. The best-scoring pigment varied by form and cyclodextrin. For example, in the hemiketal form (slightly acidic or neutral solutions), delphinidin-3-O-rutinoside docked best to gamma-cyclodextrin. Partial atomic charges could not be linked to hydrogen bond formation, and results for logP were inconclusive. The authors reported no significant differences between beta- and gamma-cyclodextrin. Because beta-cyclodextrins cost less, the authors concluded that they are an optimum choice as host molecule.

We wrote this plain-English summary from the full article with the help of AI, and a second AI model checked each sentence against the article. It is not the authors' wording; the abstract and the article are their own account.

What the study did and found

• Design: computational study (quantum-chemical geometry optimization followed by molecular docking with AutoDock Vina)
• Who was studied: No human or animal subjects. Computer models of six anthocyans (cyanidin-, delphinidin- and malvidin-3-O-glucoside and 3-O-rutinoside), each docked into three cyclodextrin structures (alpha, beta, gamma) taken from the Protein Data Bank
• Exposure: Not an asbestos or health exposure study. Each anthocyan was modelled in four pH-dependent forms (flavylium cation, hemiketal, and two quinonoidal tautomers) and docked into each cyclodextrin
• Main results:
  • Across the anthocyans studied, predicted binding (Vina docking scores) to alpha-cyclodextrin was much weaker than to beta- and gamma-cyclodextrins. The authors attributed this to the anthocyans' relatively large size, which they said allows only partial inclusion
  • For the flavylium cation forms, malvidin-3-O-glucoside had the best docking score with beta-cyclodextrin
  • For the hemiketal forms, delphinidin-3-O-rutinoside gave the best docking scores with gamma-cyclodextrin
  • Partial atomic charges were judged to depend more on the geometry of the inclusion complex than to predict hydrogen bonding
  • Results for the partition coefficient logP were inconclusive
  • No significant differences were found between the values for beta- and gamma-cyclodextrins
• The authors' conclusion: The authors concluded that, because beta-cyclodextrins are less expensive than gamma-cyclodextrins, beta-cyclodextrins are an optimum choice as the host molecule

Topics

The National Library of Medicine indexes this study under subjects our site covers: Anthophyllite.

Medical terms in this study, explained in our Lexicon: Cation.

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