To investigate the effects of high pressure on the combination of protein and polyphenols, the binding energy and binding mechanism between epigallocatechin gallate (EGCG) and β-lactoglobulin under the pressure of 0.1, 200, 500, and 800 MPa was studied using molecular docking and molecular dynamics model. The results showed that EGCG located mainly in the internal cavity of the β-barrel under 0.1 MPa (site Ⅰ), and the main binding site was in the surface of protein (site Ⅱ) after treatment of 200 or 500 MPa. However, there were at least five binding sites when protein was treated by 800 MPa. 150 ns molecular dynamics simulation was carried out for binding site Ⅰ. It was found that the protein structure was more stable under the pressure of 200 MPa, while its stability was slightly decreased under the pressure of 500 and 800 MPa. The hydrophobic surface area, α-helix, and β-sheet of the protein were decreased under the pressure of 500 or 800 MPa. The binding free energy of EGCG with β-lactoglobulin decreased with the increase of pressure, which mainly due to the weakening of van der Waals force and hydrogen bond. In addition, the change of protein structure under high pressure, especially in binding site, also significantly affected the binding of EGCG to protein.
KONG Qingxin
,
LUO Limei
,
HUANG Yechuan
,
XU Weiping
,
ZHANG Jingzhou
,
LIU Bilin
,
REN Liping
. The effect of high pressure on the combination of β-lactoglobulin and polyphenols using molecular dynamic model[J]. Food and Fermentation Industries, 2022
, 48(3)
: 107
-114
.
DOI: 10.13995/j.cnki.11-1802/ts.027442
[1] LI T,HU P,DAI T T,et al.Comparing the binding interaction between,β-lactoglobulin and flavonoids with different structure by multi-spectroscopy analysis and molecular docking[J].Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy,2018,201(18):197-206.
[2] ZHANG G W,WANG L,PAN J H.Probing the binding of the flavonoid diosmetin to human serum albumin by multispectroscopic techniques[J].Journal of Agricultural and Food Chemistry,2012,60(10):2 721-2 729.
[3] GHOLAMI S,BORDBAR A K.Exploring binding properties of naringenin with bovine β-lactoglobulin:A fluorescence,molecular docking and molecular dynamics simulation study[J].Biophysical Chemistry An International Journal Devoted to the Physical Chemistry of Biological Phenomena,2014,187-188:33-42.
[4] 刘婵.体外消化环境下多酚与蛋白、酶间的竞争相互作用及其对多酚和蛋白功能特性的影响研究[D].无锡:江南大学,2017.
LIU C.Competitive interaction between polyphenols and proteins,enzymes in vitro digestion and its effect on functional properties of polyphenols and proteins[D].Wuxi:Jiangnan University,2017.
[5] JAKOBEK L.Interactions of polyphenols with carbohydrates,lipids and proteins[J].Food Chemistry,2015,175(15):556-567.
[6] SUI X N,SUN H B,QI B K,et al.Functional and conformational changes to soy proteins accompanying anthocyanins:Focus on covalent and non-covalent interactions[J].Food Chemistry,2018,245(15):871-878.
[7] STRATAKOS A C,INGUGLIA E S,LINTON M,et al.Effect of high pressure processing on the safety,shelf life and quality of raw milk[J].Innovative Food Science & Emerging Technologies,2019,52:325-333.
[8] MALINOWSKA-PAŃCZYK E.Can high hydrostatic pressure processing be the best way to preserve human milk?[J].Trends in Food Science & Technology,2020,101:133-138.
[9] RUSSO D,ORTORE M G,SPINOZZI F,et al.The impact of high hydrostatic pressure on structure and dynamics of β-lactoglobulin[J].Biochimica et Biophysica Acta(BBA)-General Subjects,2013,1 830(10):4 974-4 980.
[10] CONSIDINE T,PATEL H A,SINGH H,et al.Influence of binding conjugated linoleic acid and myristic acid on the heat-and high-pressure-induced unfolding and aggregation of β-lactoglobulin B[J].Food Chemistry,2007,102(4):1 270-1 280.
[11] CHEN G,WANG S T,FENG B,et al.Interaction between soybean protein and tea polyphenols under high pressure[J].Food Chemistry,2019,277:632-638.
[12] 陈刚.高压引发脂肪酶分子构象变化与催化行为关系的研究[D].无锡:江南大学,2017.
CHEN G.Study on the correlation between the conformational change and catalytic behavior of lipase induced by high pressure[D].Wuxi:Jiangnan University,2017.
[13] SAHIHI M,GHAYEB Y.An investigation of molecular dynamics simulation and molecular docking:Interaction of citrus flavonoids and bovine β-lactoglobulin in focus[J].Computers in Biology and Medicine,2014,51:44-50.
[14] MOHAMMADI F,SAHIHI M,BORDBAR A K.Multispectroscopic and molecular modeling studies on the interaction of two curcuminoids with β-lactoglobulin[J].Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy,2015,140(1):274-282.
[15] ZHU J X,LI K J,WU H,et al.Multi-spectroscopic,conformational,and computational atomic-level insights into the interaction of β-lactoglobulin with apigenin at different pH levels[J].Food Hydrocolloids,2020,105:105810.
[16] KURPIEWSKA K,MIŁACZEWSKA A,K LEWIŃSKI K.Insulin conformational changes under high pressure in structural studies and molecular dynamics simulations[J].Journal of Molecular Structure,2020,1 202:127251.
[17] KANAKIS C D,HASNI I,BOURASSA P,et al.Milk β-lactoglobulin complexes with tea polyphenols[J].Food Chemistry,2011,127(3):1 046-1 055.
[18] KUMARI R,KUMAR R,CONSORTIUM O S D D,et al.A_mmpbsa:A GROMACS tool for high-throughput MM-PBSA calculations[J].Journal of Chemical Information and Modeling,2014,54(7):1 951-1 962.
[19] 但倩誉.β-乳球蛋白与川陈皮素相互作用机制研究[D].武汉:华中农业大学,2019.
DAN Q Y.Research of interaction mechanism between beta-lactoglobulin and nobiletin[D].Wuhan:Huazhong Agricultural University,2019.
[20] AL-SHABIBN A,KHAN J M,MALIK A,et al.Molecular insight into binding behavior of polyphenol (rutin) with beta lactoglobulin:Spectroscopic and molecular docking and MD simulation studies[J].Journal of Molecular Liquids,2018,269(1):511-520.
[21] GHOLAMI S,BORDBAR A K,AKVAN N.Spectroscopic and dynamic properties of arachidonoyl serotonin-β-lactoglobulin complex:A molecular modeling and chemometric study[J].Journal of Photochemistry and Photobiology B,2016,162(9):519-528.
[22] HATA H,NISHIYAMA M,KITAO A.Molecular dynamics simulation of proteins under high pressure:Structure,function and thermo dynamics[J].Biochimica et Biophysica Acta (BBA)-General Subjects,2019,1 864(2):129395.
[23] KOLAKOWSKI P,DUMAY E,CHEFTEL J C.Effects of high pressure and low temperature on β-lactoglobulin unfolding and aggregation[J].Food Hydrocolloids,2001,15(3):215-232.
[24] 邱春江.超高压对鲢鱼中关键酶与结构蛋白质构影响的研究[D].无锡:江南大学,2014.
QIU C J.Effect of ultra-high pressure technology on key enzymes and structural proteins in silver carp processing[D].Wuxi:Jiangnan University,2014.
[25] 白雨鑫.四种非热加工对牛乳β-乳球蛋白结构和免疫特性的影响[D].南昌:南昌大学,2013.
BAI Y X.Effects of four non-thermal processing on conformational changes and immunological property of bovine β-lactoglobulin[D].Nanchang:Nanchang University,2013.
[26] MOZHAEV V V,LANGE R,KUDRYASHOVA E V,et al.Application of high hydrostatic pressure for increasing activity and stability of enzymes[J].Biotechnology & Bioengineering,1996,52(2):320-331.
[27] ZHAN F C,DING S,XIE W Y,et al.Towards understanding the interaction of β-lactoglobulin with capsaicin:Multi-spectroscopic,thermodynamic,molecular docking and molecular dynamics simulation approaches[J].Food Hydrocolloids,2020,105:105 767.
[28] CHENG J,LIU J H,PRASANNA G,et al.Spectrofluorimetric and molecular docking studies on the interaction of cyanidin-3-O-glucoside with whey protein,β-lactoglobulin[J].International Journal of Biological Macromolecules,2017,105(1):965-972.
[29] ZHANG J X,ZHANG L L,XU Y C,et al.Deciphering the binding behavior of flavonoids to the cyclin dependent kinase 6/cyclin D complex[J].Plos One,2018,13(5):e0196651.
[30] 贾晶晶.多酚类物质与牛乳β-乳球蛋白及β-半乳糖苷酶相互作用的研究[D].济南:山东师范大学,2018.
JIA J J.Study on interaction mechanism of β-lactoglobulin and β-galactosidase with phenolic compounds[D].Jinan:Shandong Normal University,2018.
