ArticlePhysical chemistry chemical physics : PCCP2016
Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations.
Article in Physical chemistry chemical physics : PCCP, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed, 98 citations in OpenAlex.
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- QSAR and machine learning methods for prediction of albumin-ligand binding.Biophysical reviews · 2025Review
- Creating Chemiluminescence Signature Arrays Coupled with Machine Learning for Alzheimer's Disease Serum Diagnosis.Research (Washington, D.C.) · 2025Article
- In Vitro Evaluation of Pharmacokinetic Properties of Selected Dual COX-2 and 5-LOX Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Electrospun Ibuprofen-Loaded Blend PCL/PEO Fibers for Topical Drug Delivery Applications.Polymers · 2024Article
- Non-linear plasma protein binding of cannabidiol.Journal of cannabis research · 2024Article
- Insights into the binding of buspirone to human serum albumin using multi-spectroscopic and molecular docking techniques.Heliyon · 2024Article
- Revealing the mechanistic interactions of profenofos and captan pesticides with serum protein via biophysical and computational investigations.Scientific reports · 2024Article
- Bovine Serum Albumin as a Platform for Designing Biologically Active Nanocarriers-Experimental and Computational Studies.International journal of molecular sciences · 2023Article
- Study of Amiloride Binding to Human Serum Albumin: Insights from Thermodynamic, Spectroscopic, and Molecular Docking Investigations.Molecules (Basel, Switzerland) · 2023Article
- Toxicity Study and Binding Analysis of Newly Synthesized AntifungalInternational journal of molecular sciences · 2023Article
- Pharmaceutical strategies for preventing toxicity and promoting antioxidant and anti-inflammatory actions of bilirubin.Journal of enzyme inhibition and medicinal chemistry · 2022Review
- Deciphering albumin-directed drug delivery by imaging.Advanced drug delivery reviews · 2022Review
- Interactive multiple binding of oleic acid, warfarin and ibuprofen with human serum albumin revealed by thermal and fluorescence studies.European biophysics journal : EBJ · 2022Article
- Lysine reactivity profiling reveals molecular insights into human serum albumin-small-molecule drug interactions.Analytical and bioanalytical chemistry · 2021Article
- Reversibly Sampling Conformations and Binding Modes Using Molecular Darting.Journal of chemical theory and computation · 2021Article
- Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.Chemical reviews · 2020Review
- In silico design of peptides as potential ligands to resistin.Journal of molecular modeling · 2020Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 3 countries.
Funding
Abstract
Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow's drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.
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