ArticleACS omega2022
Insights into the Interaction between Polyphenols and β-Lactoglobulin through Molecular Docking, MD Simulation, and QM/MM Approaches.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed, 52 citations in OpenAlex.
- Exploring the Neuroprotective Effects of Walnut (International journal of molecular sciences · 2026Article
- Decoding the Neuroinflammatory Potential of Non-Nutritive Sweeteners Through An Integrative Computational Approach.Neurotoxicity research · 2026Article
- Development and Stability Evaluation of Oleogel-in-Water Emulsions Using Whey Protein Isolate-Ferulic Acid Nanoparticles for Ganoderma Lucidum Spore Oil Encapsulation.Gels (Basel, Switzerland) · 2026Article
- Functional Characteristics of Walnut Protein Fractions and Rutin Loading by Albumin.Foods (Basel, Switzerland) · 2026Article
- Protein-Polyphenol Interactions in Specialty Oilseeds: Multiscale Mechanisms, Physicochemical Reshaping, and Advanced Food Applications.Foods (Basel, Switzerland) · 2026Review
- Recent Insights into Protein-Polyphenol Complexes: Molecular Mechanisms, Processing Technologies, Synergistic Bioactivities, and Food Applications.Molecules (Basel, Switzerland) · 2026Review
- Development, nutritional profiling, physicochemical properties, computational protein-polyphenol interactions, and sensory properties of high-energy Medjool date bars.Frontiers in nutrition · 2026Article
- Evaluation of the efflux inhibitory potential of gallotannin to restore drug sensitivity in XDRFrontiers in pharmacology · 2026Article
- Effect of Drying Methods on Bioactivity ofPharmaceuticals (Basel, Switzerland) · 2025Article
- An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs.Molecular diversity · 2025Article
- Fabrication and characterization of antioxidant fish oil Pickering emulsions stabilized by selenium nanoparticles-loaded whey protein concentrate and phloretin complex.Food chemistry: X · 2025Article
- Article
- Bioactive Dairy-Fermented Products and Phenolic Compounds: Together or Apart.Molecules (Basel, Switzerland) · 2023Review
- Anti-Inflammatory Effects of Dietary Polyphenols through Inhibitory Activity against Metalloproteinases.Molecules (Basel, Switzerland) · 2023Review
- Food Antioxidants and Their Interaction with Human Proteins.Antioxidants (Basel, Switzerland) · 2023Review
- Mechanistic insight ofFrontiers in chemistry · 2023Article
- Anti-Inflammatory Mechanisms of Dietary Flavones: Tapping into Nature to Control Chronic Inflammation in Obesity and Cancer.International journal of molecular sciences · 2022Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, we have explored the interaction of three different polyphenols with the food protein β-lactoglobulin. Antioxidant activities of polyphenols are influenced by complexation with the protein. However, studies have shown that polyphenols after complexation with the protein can be more beneficial due to enhanced antioxidant activities. We have carried out molecular docking, molecular dynamics (MD) simulation, and quantum mechanics/molecular mechanics (QM/MM) studies on the three different protein-polyphenol complexes. We have found from molecular docking studies that apigenin binds in the internal cavity, luteolin binds at the mouth of the cavity, and eriodictyol binds outside the cavity of the protein. Docking studies have also provided binding free energy and inhibition constant values that showed that eriodictyol and apigenin exhibit better binding interactions with the protein than luteolin. For eriodictyol and luteolin, van der Waals, hydrophobic, and hydrogen bonding interactions are the main interacting forces, whereas for apigenin, hydrophobic and van der Waals interactions play major roles. We have calculated the root mean square deviation (RMSD), root mean square fluctuations (RMSF), solvent-accessible surface area (SASA), interaction energies, and hydrogen bonds of the protein-polyphenol complexes. Results show that the protein-eriodictyol complex is more stable than the other complexes. We have performed ONIOM calculations to study the antioxidant properties of the polyphenols. We have found that apigenin and luteolin act as better antioxidants than eriodictyol does on complexation with the protein, which is consistent with the results obtained from MD simulations.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.