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. 2021 Aug 13:4:543-550.
doi: 10.1016/j.crfs.2021.08.003. eCollection 2021.

Effects and interaction mechanism of soybean 7S and 11S globulins on anthocyanin stability and antioxidant activity during in vitro simulated digestion

Jingyi Zheng  1 , Xiuqing Zheng  1 , Lei Zhao  2 , Junjie Yi  1 , Shengbao Cai  1
Affiliations

Effects and interaction mechanism of soybean 7S and 11S globulins on anthocyanin stability and antioxidant activity during in vitro simulated digestion

Jingyi Zheng et al. Curr Res Food Sci. .

Abstract

The objective of this study was to investigate the effects of soybean 7S and 11S globulins on the stability and antioxidant capacity of cyanidin-3-O-glucoside (C3G) in the simulated gastrointestinal environment, and further to elucidate their interaction mechanism. The stability and total content of anthocyanins (ACNs) before and after simulated digestion were determined by Ultraviolet-visible (UV-Vis) spectroscopic and pH differential methods, respectively, and free radical scavenging activity of C3G after simulated digestion were measured using ABTS and DPPH assays. The interaction mechanism was further investigated using molecular docking and molecular dynamics simulation. The analysis results showed that soybean 7S and 11S globulins had a protective effect on the stability of C3G during simulated digestion and improved the antioxidant capacity of C3G after simulated digestion. Soybean 11S globulin had a better effect than soybean 7S globulin in protecting the stability and antioxidant capacity of C3G against simulated gastrointestinal environment. In silico results showed that the binding interactions between C3G and 7S and 11S globulins were mainly hydrogen bonds and van der Waals forces, followed by hydrophobic interactions. Among them, ASN69 and THR101 are the key amino acid residues for 7S-C3G binding, and THR82 and PRO86 are the key amino acid residues for 11S-C3G binding. The results suggested that it may be helpful to use soybean 7S and 11S globulins as carriers to improve the stability and antioxidant activity of ACNs.

Keywords: Anthocyanins; Antioxidant activity; Molecular docking; Molecular dynamics simulation; Soybean 7S and 11S Globulins; Stability.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Image 1
Graphical abstract
Fig. 1
Fig. 1
UV–vis spectral features of C3G before and after in vitro simulated digestion in the presence of soybean 7S (A) and 11S (B) globulins.
Fig. 2
Fig. 2
Binding modes of cyanidin-3-O-glucoside (C3G) to soybean 7S and 11S globulins by molecular docking. (1) C3G-7S, (2) C3G-11S. Letters a-b represent the binding sites, binding pockets and binding hydrogen bonding diagrams between C3G and soybean 7S and 11S globulins, respectively.
Fig. 3
Fig. 3
The per-residue energy contribution spectrums of the complex C3G-7S. (A) RMSD values of the protein backbone for 7S (red) and 7S–C3G complex systems (black) during MD simulations. (B) Plot of RMSD Gaussian function integral normal distribution. (C) Plot of the total contribution of each amino acid of soybean 7S globulin to the binding energy. (D) Interaction diagram. (E) Critical residues for binding. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)
Fig. 4
Fig. 4
The per-residue energy contribution spectrums of the complex C3G-11S. (A) RMSD values for the protein backbone of 11S (red) and 11S–C3G complex systems (black) during MD simulations. (B) Plot of RMSD Gaussian function integral normal distribution. (C) Plot of the total contribution of each amino acid of soybean 11S globulin to the binding energy. (D) Interaction diagram. (E) Critical residues for binding. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)
Fig. 5
Fig. 5
2D diagram of interaction between C3G and soybean 7S (A) and 11S (B) globulins.
See this image and copyright information in PMC

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