Study on the interaction mechanism of purple potato anthocyanins with casein and whey protein

Gong, Shengxiang; Yang, Chengyu; Zhang, Jianhua; Yu, Ying; Gu, Xuefan; Li, Wenhui; Wang, Zhengwu

doi:10.1016/j.foodhyd.2020.106223

Cited by 79 publications

(37 citation statements)

References 29 publications

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“…Computational methods can be used to directly model a protein‐small ligand complex and show the binding mode and affinity with great efficiency, accuracy, and lost cost (Lang et al., 2019; Mehranfar et al., 2013; Sahihi & Ghayeb, 2014). Molecular docking is an important approach for understanding the protein–ligand interactions and has recently been reported in the literature to study the interaction between ACNs and CM proteins (Gong et al, 2021; Lang et al., 2019). Lang et al.…”

Section: Introductionmentioning

confidence: 99%

“…Computational methods can be used to directly model a protein-small ligand complex and show the binding mode and affinity with great efficiency, accuracy, and lost cost (Lang et al, 2019;Mehranfar et al, 2013;Sahihi & Ghayeb, 2014). Molecular docking is an important approach for understanding the protein-ligand interactions and has recently been reported in the literature to study the interaction between ACNs and CM proteins (Gong et al, 2021;Lang et al, 2019). Lang et al (2019) studied the interaction between M3G and α-, β-CA by molecular docking, and the results showed that M3G bound in the cavity of α-, β-CA, and formed hydrogen bonding and hydrophobic interactions with multiple residues in the protein cavity.…”

Section: Introductionmentioning

confidence: 99%

“…Lang et al (2019) studied the interaction between M3G and α-, β-CA by molecular docking, and the results showed that M3G bound in the cavity of α-, β-CA, and formed hydrogen bonding and hydrophobic interactions with multiple residues in the protein cavity. Caseins and whey proteins have also been shown to improve the stability of ACNs by the interaction of active groups on their amino acid residues with hydroxyl groups on the A, B, and C rings of petunidin-3-glucoside (Pt3G) and peonidin-3-glucoside (Pn3G) through hydrogen bonds (Gong et al, 2021). Although molecular docking has been carried out to understand the binding sites and molecular interactions of the ACNs-protein complex, very scanty is known about the kinetic evolution of the interaction process and the complex stability.…”

Section: Introductionmentioning

confidence: 99%

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A molecular docking and molecular dynamics simulation study on the interaction between cyanidin ‐ 3 ‐O ‐glucoside and major proteins in cow's milk

Pan

Zhao

et al. 2020

J. Food Biochem.

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The objective of this study was to investigate the molecular interaction and complex stability of four major cow's milk (CM) proteins (α-LA, β-LG, α s1-CA, and β-CA) with cyanidin-3-O-glucoside (C3G) using computational methods. The results of molecular docking analysis revealed that hydrogen bond and hydrophobic interaction were the main binding forces to maintain the stability of the C3G-CM protein complexes. Molecular dynamics simulation results showed that all complexes except for C3Gα s1-CA were found to reach equilibrium within 50 ns of simulation. α s1-CA and β-CA switched to a more compact conformation after binding with C3G. Additionally, the radius of gyration, number of hydrogen bond, radial distribution function, and interaction energy showed that β-CA is the best C3G carrier protein among the four CM proteins. This study can provide valuable information for CM proteins to serve as C3G delivery carriers. Practical applications Anthocyanins (ACNs) are flavonoid-based pigments that play an important functional role in regulating human's health. Cow's milk (CM) proteins are the most representative protein-based carriers that can improve the short-term bioavailability and stability of ACNs. Thus, it is important to study the interactions between ACNs and CM proteins at the molecular level for the development of effective ACNs delivery carriers. Our study showed that caseins (α s1-CA and β-CA) had more hydrophobic and hydrogen-bonding sites with cyanidin-3-O-glucoside (C3G) than whey proteins using computational methods. Among the four CM proteins, β-CA was the best C3G carrier protein showing the best interaction stability with C3G. Thus, it is helpful for us to screen effective ACNs carriers from multiple protein sources by computational methods.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A molecular docking and molecular dynamics simulation study on the interaction between cyanidin ‐ 3 ‐O ‐glucoside and major proteins in cow's milk

Pan

Zhao

et al. 2020

J. Food Biochem.

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“…For static quenching, the double logarithmic Stem–Volmer equation was determined by the binding constant ( K a ) and the number of binding sites ( n ) [ 43 ].

…”

Section: Resultsmentioning

confidence: 99%

Counter-Current Fractionation-Assisted Bioassay-Guided Separation of Active Compound from Blueberry and the Interaction between the Active Compound and α-Glucosidase

Xue

Zhu

Tan

et al. 2021

Foods

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An efficient strategy for the selection of active compounds from blueberry based on counter-current fractionation and bioassay-guided separation was established in this study. Blueberry extract showed potential α-glucosidase inhibitory activity. After extraction by different solvents, the active components were enriched in water. The water extract was divided into six fractions via high-speed counter-current chromatography to further track the active components. Results indicated that the α-glucosidase inhibition rate of F4 was remarkable higher than the others. Cyanidin-3-glucoside (C3G) with a purity of 94.16% was successfully separated from F4 through column chromatography, and its structure was identified by ultraviolet spectral, Fourier-transformed infrared spectroscopy, high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry, 1H nuclear magnetic resonance (NMR), and 13C NMR. The interaction mechanism between C3G and α-glucosidase was clearly characterized and described by spectroscopic methods, including fluorescence and circular dichroism (CD) in combination with molecular docking techniques. C3G could spontaneously bind with α-glucosidase to form complexes by hydrogen bonds. The secondary structure of α-glucosidase changed in varying degrees after complexation with C3G. The α-helical and β-turn contents of α-glucosidase decreased, whereas the β-sheet content and the irregular coil structures increased. Molecular docking speculated that C3G could form hydrogen bonds with α-glucosidase by binding to the active sit (Leu 313, Ser 157, Tyr 158, Phe 314, Arg 315, and two Asp 307). These findings may be useful for the development of functional foods to tackle type 2 diabetes.

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“…The absorption peak around 1056 cm −1 and 580 cm −1 might be a symmetrical absorption peak of the pyranose ring C–O–C [ 52 ]. The intensity change and spectral shift at 1653 cm −1 (mainly C=O stretch) are related to the change of the secondary structure of the protein [ 53 , 54 ].…”

Section: Resultsmentioning

confidence: 99%

Interaction of the Exopolysaccharide from Lactobacillus plantarum YW11 with Casein and Bioactivities of the Polymer Complex

Zhang

Lai

Yao

et al. 2021

Foods

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There has been an increased application of exopolysaccharide (EPS)-producing lactic acid bacteria (LAB) in fermented dairy products, but interactions between EPS and casein (CAS), and bioactivities of their complex are poorly studied. In this study, EPS produced by Lactobacillus plantarum YW11 (EPS-YW11) was studied for interactions with CAS in a simulated fermentation system acidified by D-(+)-gluconic acid δ-lactone. The results showed that there was interaction between EPS-YW11 and CAS when EPS (up to 1%, w/v) was added to the casein solution (3%, w/v) as observed with increased viscoelasticity, water holding capacity, ζ-potential and particle size of EPS-YW11/CAS complex compared with CAS alone. Microstructural analysis showed that a higher concentration of EPS facilitated more even distribution of CAS particles that were connected through the polysaccharide chains. Infrared spectroscopy further confirmed interactions between EPS and CAS by intermolecular hydrogen bonding, electrostatic and hydrophobic contacts. Further evaluation of the bioactivities of EPS-YW11/CAS complex revealed significantly increased antibiofilm, antioxidation, and bile acids binding capacity. The present study provides further understanding on the mechanism of interactions between EPS produced by LAB and CAS, which would benefit potential applications of EPS in fermented dairy products with enhanced functionality.

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Study on the interaction mechanism of purple potato anthocyanins with casein and whey protein

Cited by 79 publications

References 29 publications

A molecular docking and molecular dynamics simulation study on the interaction between cyanidin ‐ 3 ‐O ‐glucoside and major proteins in cow's milk

A molecular docking and molecular dynamics simulation study on the interaction between cyanidin ‐ 3 ‐O ‐glucoside and major proteins in cow's milk

Counter-Current Fractionation-Assisted Bioassay-Guided Separation of Active Compound from Blueberry and the Interaction between the Active Compound and α-Glucosidase

Interaction of the Exopolysaccharide from Lactobacillus plantarum YW11 with Casein and Bioactivities of the Polymer Complex

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