781
Views
49
CrossRef citations to date
0
Altmetric
Original Articles

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies

, &
Pages 2311-2323 | Received 29 Nov 2011, Accepted 23 Feb 2012, Published online: 05 Sep 2012

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (6)

Somaye Shahraki, Ali Heydari, Maryam Saeidifar & Masoumeh Gomroki. (2018) Biophysical and computational comparison on the binding affinity of three important nutrients to β-lactoglobulin: folic acid, ascorbic acid and vitamin K3. Journal of Biomolecular Structure and Dynamics 36:14, pages 3651-3665.
Read now
Seda Yildirim-Elikoglu & Yasar Kemal Erdem. (2018) Interactions between milk proteins and polyphenols: Binding mechanisms, related changes, and the future trends in the dairy industry. Food Reviews International 34:7, pages 665-697.
Read now
Ana-Maria Oancea, Iuliana Aprodu, Gabriela Râpeanu, Gabriela Bahrim & Nicoleta Stanciuc. (2017) The Binding mechanism of anthocyanins from sour cherries (Prunus cerasus L) skins to bovine β-lactoglobulin: A fluorescence and in silico-based approach. International Journal of Food Properties 20:sup3, pages S3096-S3111.
Read now
Iman Khosravi & Zobeideh Heidari-Koholi. (2015) In Silico Study on the Interaction of Thiazolidinediones and β-Lactoglobulin by Molecular Dynamics and Docking Approach. Journal of Macromolecular Science, Part B 54:9, pages 1042-1052.
Read now
I. Khosravi & M. Sahihi. (2014) Computational Studies on the Interaction of Arctiin and Liquiritin With β-lactoglobulin. Journal of Macromolecular Science, Part B 53:9, pages 1591-1600.
Read now
Yu Yan, Jichen Yang, Mengfan Wang, Zhao Gao & Xin Peng. In silico Analysis of the Biflavonoids as Novel Inhibitors of α-Glucosidase. Journal of Macromolecular Science, Part B 0:0, pages 1-20.
Read now

Articles from other publishers (43)

Rui M. Rodrigues, Pedro Ferreira-Santos, Ricardo N. Pereira & Jose A. Teixeira. (2024) Accessing the thermal and electric effects in β-lactoglobulin denaturation and interaction with phenolic compounds. Food Hydrocolloids 150, pages 109724.
Crossref
Zhifen Deng, Yuting Xia, Lang Chen, Yi Zhao, Ruihong Wang & Guizhao Liang. (2023) Insight into covalent conjugates of β-lactoglobulin with rutin: Characterizing allergenicity, digestibility, and antioxidant properties in vitro. Food Research International 173, pages 113401.
Crossref
Yong Cheng, Xi Chen, Tian Yang, Zhaojun Wang, Qiuming Chen, Maomao Zeng, Fang Qin, Jie Chen & Zhiyong He. (2023) Storage stability and multi-spectroscopy analysis of the ternary complex induced by mulberry anthocyanin extract interacting with whey protein isolate and rutin under acidic conditions. Food Hydrocolloids 143, pages 108911.
Crossref
Liliana Mihalcea, Gigi Coman, Oana Emilia Constantin, Leontina Grigore-Gurgu, George-Mădălin Dănilă, Elena Iulia Cucolea, Mihaela Turturică & Stănciuc Nicoleta. (2023) Conjugates-based design for microencapsulation of CO2 supercritical extract from red grape by-products to provide functional ingredients. LWT 184, pages 114996.
Crossref
Fereidoon Shahidi & Chandrika Sewwandi Dissanayaka. (2023) Phenolic-protein interactions: insight from in-silico analyses – a review. Food Production, Processing and Nutrition 5:1.
Crossref
Atul Kumar Jaiswal & Bhanu Prakash. 2023. Green Products in Food Safety. Green Products in Food Safety 309 327 .
Anita Kumari, Satveer Kaur, Natasha Sharma, Jaspreet Kaur, Meena Krishania, Vandita Tiwari & Monika Garg. (2022) Effect of processing on the phytochemicals and quality attributes of vermicelli developed from colored wheat. Journal of Cereal Science 108, pages 103560.
Crossref
Xiaoge Zhang, Ce Wang, Zitong Qi, Ru Zhao, Cuina Wang & Tiehua Zhang. (2022) Pea protein based nanocarriers for lipophilic polyphenols: Spectroscopic analysis, characterization, chemical stability, antioxidant and molecular docking. Food Research International 160, pages 111713.
Crossref
Yan Dai, Ruoting Yang, Yuting Yan, Yong Wu, Xuanyi Meng, Anshu Yang, Zhihua Wu, Linbo Shi, Xin Li & Hongbing Chen. (2022) Digestive stability and transport ability changes of β-lactoglobulin–catechin complexes by M cell model in vitro. Frontiers in Nutrition 9.
Crossref
M G Campo & G M Corral. (2022) Structural, dynamic, and hydration properties of quercetin and its aggregates in solution. Journal of Physics: Condensed Matter 34:29, pages 294001.
Crossref
Shanying Zhang, Xiaolei Li, Lili Zheng, Xiaoyan Zheng, Yang Yang, Dao Xiao, Binling Ai & Zhanwu Sheng. (2022) Encapsulation of phenolics in β-lactoglobulin: Stability, antioxidant activity, and inhibition of advanced glycation end products. LWT 162, pages 113437.
Crossref
Yan Wang, Yang Xie, Aidong Wang, Jianhua Wang, Xiaoran Wu, Yan Wu, Yuna Fu & Heng Sun. (2022) Insights into interactions between food polyphenols and proteins: An updated overview. Journal of Food Processing and Preservation 46:5.
Crossref
Yanira I. Sánchez-García, Néstor Gutiérrez-Méndez, Linda L. Landeros-Martínez, Víctor H. Ramos-Sánchez, Raúl Orozco-Mena, Iván Salmerón, Martha Y. Leal-Ramos & David R. Sepúlveda. (2022) Crystallization of Lactose–Protein Solutions in the Presence of Flavonoids. Journal of Agricultural and Food Chemistry 70:8, pages 2684-2694.
Crossref
Andrea Smith, Xin Dong & Vijaya Raghavan. (2022) An Overview of Molecular Dynamics Simulation for Food Products and Processes. Processes 10:1, pages 119.
Crossref
Natasha Sharma, Anita Kumari, Venkatesh Chunduri, Satveer Kaur, Jagadeesh Banda, Ajay Goyal & Monika Garg. (2022) Anthocyanin biofortified black, blue and purple wheat exhibited lower amino acid cooking losses than white wheat. LWT 154, pages 112802.
Crossref
Brunna D'Onofre Couto, Rayla Novaes da Costa, Wilquer Castro Laurindo, Heriveltom Moraes da Silva, Cinthia Rocha da Silva, Jane Sélia dos Reis Coimbra, Aparecida Barbosa Mageste, Sandra de Cássia Dias & Igor José Boggione Santos. (2021) Characterization, techno-functional properties, and encapsulation efficiency of self-assembled β-lactoglobulin nanostructures. Food Chemistry 356, pages 129719.
Crossref
Zhi-Wei Liu, Ying-Xue Zhou, Lang-Hong Wang, Zhang Ye, Lian-Jie Liu, Jun-Hu Cheng, Feng Wang, Alaa El-Din Bekhit & Rana Muhammad Aadil. (2021) Multi-spectroscopies and molecular docking insights into the interaction mechanism and antioxidant activity of astaxanthin and β-lactoglobulin nanodispersions. Food Hydrocolloids 117, pages 106739.
Crossref
Laureano E. Carpio, Yolanda Sanz, Rafael Gozalbes & Stephen J. Barigye. (2021) Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review. Molecular Diversity 25:3, pages 1425-1438.
Crossref
Amalia Simonetti, Annamaria Perna, Giulia Grassi & Emilio Gambacorta. (2021) In vitro phenols bioaccessibility and antioxidant activity of goat milk yogurt fortified with Rhus coriaria leaf powder . Journal of Food Science 86:4, pages 1400-1409.
Crossref
Franziska Roth-Walter, Sheriene Moussa Afify, Luis F. Pacios, Bart R. Blokhuis, Frank Redegeld, Andreas Regner, Lisa-Marie Petje, Alessandro Fiocchi, Eva Untersmayr, Zdenek Dvorak, Karin Hufnagl, Isabella Pali-Schöll & Erika Jensen-Jarolim. (2021) Cow’s milk protein β-lactoglobulin confers resilience against allergy by targeting complexed iron into immune cells. Journal of Allergy and Clinical Immunology 147:1, pages 321-334.e4.
Crossref
Ștefania Adelina Milea, Iuliana Aprodu, Liliana Mihalcea, Elena Enachi, Carmen Alina Bolea, Gabriela Râpeanu, Gabriela Elena Bahrim & Nicoleta Stănciuc. (2020) Bovine β‐lactoglobulin peptides as novel carriers for flavonoids extracted with supercritical fluids from yellow onion skins. Journal of Food Science 85:12, pages 4290-4299.
Crossref
Mayra Cristina Martínez-Ceniceros, Linda-Lucila Landeros-Martínez, Nora-Aydeé Sánchez-Bojorge, Fabiola Sandoval-Salas, Hilda Amelia Piñón-Castillo, León Raúl Hernández-Ochoa & Luz María Rodríguez-Valdez. (2020) A Potential Inhibition Process of Ricin Protein with the flavonoids Quercetin and Epigallocatechin Gallate. A Quantum-Chemical and Molecular Docking Study. Processes 8:11, pages 1393.
Crossref
Rong-zu Nie, Yin-qiang Huo, Bo Yu, Chuan-ju Liu, Rui Zhou, Hong-hui Bao & Shang-wen Tang. (2020) Molecular insights into the inhibitory mechanisms of gallate moiety on the Aβ1–40 amyloid aggregation: A molecular dynamics simulation study. International Journal of Biological Macromolecules 156, pages 40-50.
Crossref
Sandi Darniadi, Idolo Ifie, Prima Luna, Peter Ho & Brent S. Murray. (2020) Foam-Mat Freeze-Drying of Blueberry Juice by Using Trehalose-β-Lactoglobulin and Trehalose-Bovine Serum Albumin as Matrices. Food and Bioprocess Technology 13:6, pages 988-997.
Crossref
Sheng Geng, Zhaojing Jiang, Hanjun Ma, Yu Wang, Benguo Liu & Guizhao Liang. (2020) Interaction mechanism of flavonoids and bovine β-lactoglobulin: Experimental and molecular modelling studies. Food Chemistry 312, pages 126066.
Crossref
Nasser Abdulatif Al-Shabib, Javed Masood Khan, Ajamaluddin Malik, Md Tabish Rehman, Mohamed F. AlAjmi, Fohad Mabood Husain, Aqeel Ahmad & Priyankar Sen. (2020) Investigating the effect of food additive dye “tartrazine” on BLG fibrillation under in-vitro condition. A biophysical and molecular docking study. Journal of King Saud University - Science 32:3, pages 2034-2040.
Crossref
Paulina Cortes-Hernandez, Roberto Vázquez Nuñez & Lenin Domínguez-Ramírez. (2020) Docking and Molecular Dynamics Predictions of Pesticide Binding to the Calyx of Bovine β-Lactoglobulin. International Journal of Molecular Sciences 21:6, pages 1988.
Crossref
Georgiana Horincar, Iuliana Aprodu, Vasilica Barbu, Gabriela Râpeanu, Gabriela Elena Bahrim & Nicoleta Stănciuc. (2019) Interactions of flavonoids from yellow onion skins with whey proteins: Mechanisms of binding and microencapsulation with different combinations of polymers. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 215, pages 158-167.
Crossref
Fatemeh S. Mohseni-Shahri. (2019) Study of the Interaction of Quercetin and Taxifolin with β-Lactoglobulin by Fluorescence Spectroscopy and Molecular Dynamics Simulation. Journal of Applied Spectroscopy 86:1, pages 154-161.
Crossref
Gang Chen, Kai Huang, Ming Miao, Biao Feng & Osvaldo H. Campanella. (2018) Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art. Comprehensive Reviews in Food Science and Food Safety 18:1, pages 243-263.
Crossref
Nasser Abdulatif Al-Shabib, Javed Masood Khan, Ajamaluddin Malik, Mohammad A. Alsenaidy, Md Tabish Rehman, Mohamed F. AlAjmi, Abdulrahman M. Alsenaidy, Fohad Mabood Husain & Rizwan Hasan Khan. (2018) Molecular insight into binding behavior of polyphenol (rutin) with beta lactoglobulin: Spectroscopic, molecular docking and MD simulation studies. Journal of Molecular Liquids 269, pages 511-520.
Crossref
Xiaoying Li, Like Mao, Xiaoye He, Peihua Ma, Yanxiang Gao & Fang Yuan. (2018) Characterization of β-lactoglobulin gels induced by high pressure processing. Innovative Food Science & Emerging Technologies 47, pages 335-345.
Crossref
Chayan Guha, Nayim Sepay, Sumitava Mallik & Asok K. Mallik. (2018) Facile Synthesis of a New Class of Pyrazolone Attached Chromene Derivatives Showing Good Binding with β‐Lactoglobulin. ChemistrySelect 3:18, pages 5138-5142.
Crossref
Nayim Sepay, Chayan Guha, Sanhita Maity & Asok K. Mallik. (2017) Synthesis of 6,12‐Methanobenzo[ d ]pyrano[3,4‐ g ][1,3]dioxocin‐1(12 H )‐ones and Study of Their Interaction with DNA and β‐Lactoglobulin . European Journal of Organic Chemistry 2017:40, pages 6013-6022.
Crossref
Seyedeh Fatemeh Mirpoor, Seyed Mohammad Hashem Hosseini & Abdo-Reza Nekoei. (2017) Efficient delivery of quercetin after binding to beta-lactoglobulin followed by formation soft-condensed core-shell nanostructures. Food Chemistry 233, pages 282-289.
Crossref
Fatemeh S. Mohseni-Shahri, Farid Moeinpour, Bizhan Malaekeh-Nikouei & Hooriyeh Nassirli. (2017) Combined multispectroscopic and molecular dynamics simulation investigation on the interaction between cyclosporine A and β-lactoglobulin. International Journal of Biological Macromolecules 95, pages 1-7.
Crossref
Chan Liu, Wenjia He, Saisai Chen, Jie Chen, Maomao Zeng, Fang Qin & Zhiyong He. (2016) Interactions of digestive enzymes and milk proteins with tea catechins at gastric and intestinal pH . International Journal of Food Science & Technology 52:1, pages 247-257.
Crossref
Paulina Cortes-Hernandez & Lenin Domínguez-Ramírez. 2019. Ecopharmacovigilance. Ecopharmacovigilance 221 234 .
A. Sudha, P. Srinivasan, V. Thamilarasan & N. Sengottuvelan. (2016) Exploring the binding mechanism of 5-hydroxy-3′,4′,7-trimethoxyflavone with bovine serum albumin: Spectroscopic and computational approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 157, pages 170-181.
Crossref
Stefania Evoli, Rita Guzzi & Bruno Rizzuti. (2014) Molecular simulations of β-lactoglobulin complexed with fatty acids reveal the structural basis of ligand affinity to internal and possible external binding sites. Proteins: Structure, Function, and Bioinformatics 82:10, pages 2609-2619.
Crossref
M. Sahihi & Y. Ghayeb. (2014) An investigation of molecular dynamics simulation and molecular docking: Interaction of citrus flavonoids and bovine β-lactoglobulin in focus. Computers in Biology and Medicine 51, pages 44-50.
Crossref
Fei Ding, Wei Peng, Yu-Kui Peng & Yu-Ting Jiang. (2014) Renal protein reactivity and stability of antibiotic amphenicols: structure and affinity. Mol. BioSyst. 10:10, pages 2509-2516.
Crossref
Alessandro Nucara, Paola Maselli, Valeria Giliberti & Marina Carbonaro. (2013) Epicatechin-induced conformational changes in β-lactoglobulin B monitored by FT-IR spectroscopy. SpringerPlus 2:1.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.