ArticleMolecules (Basel, Switzerland)2023
Molecular Basis for the Selectivity of DHA and EPA in Sudlow's Drug Binding Sites in Human Serum Albumin with the Combined Use of NMR and Docking Calculations.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 23 citations in OpenAlex.
- 4-Ethyl phenyl sulfate binding to human serum albumin.Protein science : a publication of the Protein Society · 2026Article
- Combined Docosahexaenoic Acid and Captopril Treatment Attenuates Indole Acetic Acid Induced Cardiovascular Injury in Chronic Kidney Disease.Molecular nutrition & food research · 2026Article
- Deciphering the Structural Dynamics of Chicken Albumin through Molecular Dynamics Simulations and Deep Learning.ACS omega · 2026Article
- Gaining Insights Into the Formation of the Cathepsin B Inhibitor II-Human Serum Albumin Complex: A Multidisciplinary Approach.Luminescence : the journal of biological and chemical luminescence · 2026Article
- Spectroscopic and calorimetric analysis of the interaction between 9-hydroxy-5-methyl-12Frontiers in molecular biosciences · 2026Article
- Therapeutic Potential of Stylissatin A and Related Cyclic Peptides From Marine Sponges.Journal of peptide science : an official publication of the European Peptide Society · 2025Review
- Mode and Mechanism of Action of Omega-3 and Omega-6 Unsaturated Fatty Acids in Chronic Diseases.Nutrients · 2025Review
- New Insights into Nuclear Magnetic Resonance (NMR) Spectroscopy.Molecules (Basel, Switzerland) · 2025Article
- Ligand-human serum albumin analysis: the near-UV CD and UV-Vis spectroscopic studies.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- Development of a Novel Human Serum Albumin-Based Tool for Effective Drug Discovery: The Investigation of Protein Quality and Immobilization.Journal of medicinal chemistry · 2025Article
- Article
- Research on the Interaction Mechanism and Structural Changes in Human Serum Albumin with Hispidin Using Spectroscopy and Molecular Docking.Molecules (Basel, Switzerland) · 2024Article
- NMR and Docking Calculations Reveal Novel Atomistic Selectivity of a Synthetic High-Affinity Free Fatty Acid vs. Free Fatty Acids in Sudlow's Drug Binding Sites in Human Serum Albumin.Molecules (Basel, Switzerland) · 2023Article
- Structural Studies of Monounsaturated and ω-3 Polyunsaturated Free Fatty Acids in Solution with the Combined Use οf NMR and DFT Calculations-Comparison with the Liquid State.Molecules (Basel, Switzerland) · 2023Article
- Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Medium- and long-chain saturated and unsaturated free fatty acids (FFAs) are known to bind to human serum albumin (HSA), the main plasma carrier protein. Atomic-level structural data regarding the binding mode in Sudlow's sites I (FA7) and II (FA4, FA3) of the polyunsaturated ω-3 fatty acids docosahexaenoic acid (DHA) and eicosapentaenoic acid (EPA), however, are largely unknown. Herein, we report the combined use of saturation transfer difference (STD) and Interligand NOEs for Pharmacophore Mapping (INPHARMA) NMR techniques and molecular docking calculations to investigate the binding mode of DHA and EPA in Sudlow's sites Ι and ΙΙ of HSA. The docking calculations and the significant number of interligand NOEs between DHA and EPA and the drugs warfarin and ibuprofen, which are stereotypical ligands for Sudlow's sites I and II, respectively, were interpreted in terms of competitive binding modes and the presence of two orientations of DHA and EPA at the binding sites FA7 and FA4. The exceptional flexibility of the long-chain DHA and EPA and the formation of strongly folded structural motives are the key properties of HSA-PUFA complexes.
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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.