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Authors
Fujiwara, Shin-ichi Department of Biological Regulation, Faculty of Medicine, Tottori University Researchers DB KAKEN
Amisaki, Takashi Department of Biological Regulation, Faculty of Medicine, Tottori University Researchers DB KAKEN
Keywords
Human serum albumin
Fatty acid
Simulation
Molecular dynamics
Free energy
Docking
Abstract
Background
Binding affinity for human serum albumin (HSA) is one of the most important factors affecting the distribution and free blood concentration of many ligands. The effect of fatty acids (FAs) on HSA-ligand binding has long been studied. Since the elucidation of the 3-dimensional structure of HSA, molecular simulation approaches have been applied to studies of the structure-function relationship of HSA-FA binding.

Scope of review
We review current insights into the effects of FA binding on HSA, focusing on the biophysical insights obtained using molecular simulation approaches such as docking, molecular dynamics (MD), and binding free energy calculations.

Major conclusions
Possible conformational changes on binding of FA molecules to HSA have been observed through MD simulations. High- and low-affinity FA-binding sites on HSA have been identified based on binding free energy calculations. The relationship between the warfarin binding affinity of HSA and FA molecules has been clarified based on the results of simulations of multi-site FA binding that cannot be experimentally observed.

General significance
Molecular simulation approaches have great potentials to provide detailed biophysical insights into HSA as well as the effects of the binding of FAs or other ligands to HSA. This article is part of a Special Issue entitled Serum Albumin.
Publisher
Elsevier B.V.
Content Type
Journal Article
Link
ISSN・ISBN
03044165
NCID
AA11522932
Journal Title
Biochimica et biophysica acta. General subjects : BBA
Volume
1830
Issue
12
Start Page
5427
End Page
5434
Published Date
2013-12
Publisher-DOI
Text Version
Author
Rights
Copyright © 2013 Elsevier B.V. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
Citation
Shin-ichi Fujiwara, Takashi Amisaki.. Fatty acid binding to serum albumin: Molecular simulation approaches. Biochimica et biophysica acta. General subjects : BBA. 2013, 1830(12), 5427-5434
Department
Faculty of Medicine/Graduate School of Medical Sciences/University Hospital
Language
English