フルテキストファイル
著者
Fujiwara, Shin-ichi Department of Biological Regulation, Faculty of Medicine, Tottori University 研究者総覧 KAKEN
Amisaki, Takashi Department of Biological Regulation, Faculty of Medicine, Tottori University 研究者総覧 KAKEN
キーワード
Human serum albumin
Fatty acid
Simulation
Molecular dynamics
Free energy
Docking
抄録
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.
出版者
Elsevier B.V.
資料タイプ
学術雑誌論文
外部リンク
ISSN
03044165
書誌ID
AA11522932
掲載誌名
Biochimica et biophysica acta. General subjects : BBA
1830
12
開始ページ
5427
終了ページ
5434
発行日
2013-12
出版者DOI
著者版フラグ
著者版
著作権表記
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/
掲載情報
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
部局名
医学部・医学系研究科・医学部附属病院
言語
英語