Structural insight into the ligand-receptor interaction between glycyrrhetinic acid (GA) and the high-mobility group protein B1 (HMGB1)-DNA complex

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Title	Structural insight into the ligand-receptor interaction between glycyrrhetinic acid (GA) and the high-mobility group protein B1 (HMGB1)-DNA complex
Authors	Hideaki Yamaguchi¹*, Yumi Kidachi², Katsuyoshi Kamiie², Toshiro Noshita³ & Hironori Umetsu⁴
Affiliation	¹Department of Pharmacy, Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tenpaku, Nagoya 468-8503, Japan; ²Department of Pharmacy, Faculty of Pharmaceutical Sciences, Aomori University, 2-3-1 Kobata, Aomori 030-0943, Japan; ³Department of Life Sciences, Faculty of Life and Environmental Sciences, Prefectural University of Hiroshima, 562 Nanatsuka, Shobara 727-0023, Japan; ⁴Laboratory of Food Chemistry, Department of Life Sciences, Junior College, Gifu Shotoku Gakuen University, 1-38 Nakauzura, Gifu 055-8288, Japan.
Email	hyamagu@meijo-u.ac.jp; *Corresponding authors
Article Type	Hypothesis
Date	Received November 13, 2012; Accepted November 14, 2012; Published November 23, 2012
Abstract	Structural analysis of the high-mobility group protein B1 (HMGB1)-DNA complex and a docking simulation between glycyrrhetinic acid (GA) and the HMGB1-DNA complex were performed with a software package the Molecular Operating Environment (MOE). An HMGB1-DNA (PDB code: 2GZK) was selected for the 3D structure modeling of the HMGB1-DNA complex. The Site Finder module of the MOE identified 16 possible ligand-binding sites in the modeled HMGB1-DNA complex. The docking simulation revealed that GA possibly inhibits functions of HMGB1 interfering with Lys90, Arg91, Ser101, Tyr149, C230 and C231 in the HMGB1-DNA complex. To the best of our knowledge, this is the first report of an HMGB1-DNA complex with GA, and our data verify that the GA-HMGB1-DNA model can be utilized for application to target HMGB1 for the development of antitumor drugs.
Keywords	Antitumor drug, MOE, HMGB1, GA.
Abbreviations	ASE-Dock: alpha sphere and excluded volume-based ligand-protein docking, CNS: central nervous system, GA: glycyrrhetinic acid, GL: glycyrrhizin, HMGB1: high-mobility group protein B1, LBS: ligand-biding site, MOE: Molecular Operating Environment, SRY: sex-determining region on the Y chromosome.
Citation	*Yamaguchi et al.* Bioinformation 8(23): 1147-1153 (2012)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.