PMID- 23275711
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20130101
LR  - 20211021
IS  - 0973-2063 (Print)
IS  - 0973-2063 (Electronic)
IS  - 0973-2063 (Linking)
VI  - 8
IP  - 23
DP  - 2012
TI  - Structural insight into the ligand-receptor interaction between glycyrrhetinic 
      acid (GA) and the high-mobility group protein B1 (HMGB1)-DNA complex.
PG  - 1147-53
LID - 10.6026/97320630081147 [doi]
AB  - 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 Lys(90), 
      Arg(91), Ser(101), Tyr(149), C(230) and C(231) 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. 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.
FAU - Yamaguchi, Hideaki
AU  - Yamaguchi H
AD  - Department of Pharmacy, Faculty of Pharmacy, Meijo University, 150 Yagotoyama, 
      Tenpaku, Nagoya 468-8503, Japan.
FAU - Kidachi, Yumi
AU  - Kidachi Y
FAU - Kamiie, Katsuyoshi
AU  - Kamiie K
FAU - Noshita, Toshiro
AU  - Noshita T
FAU - Umetsu, Hironori
AU  - Umetsu H
LA  - eng
PT  - Journal Article
DEP - 20121123
PL  - Singapore
TA  - Bioinformation
JT  - Bioinformation
JID - 101258255
PMC - PMC3530883
OTO - NOTNLM
OT  - Antitumor drug
OT  - GA
OT  - HMGB1
OT  - MOE
EDAT- 2013/01/01 06:00
MHDA- 2013/01/01 06:01
PMCR- 2012/01/01
CRDT- 2013/01/01 06:00
PHST- 2012/11/13 00:00 [received]
PHST- 2012/11/14 00:00 [accepted]
PHST- 2013/01/01 06:00 [entrez]
PHST- 2013/01/01 06:00 [pubmed]
PHST- 2013/01/01 06:01 [medline]
PHST- 2012/01/01 00:00 [pmc-release]
AID - 97320630081147 [pii]
AID - 10.6026/97320630081147 [doi]
PST - ppublish
SO  - Bioinformation. 2012;8(23):1147-53. doi: 10.6026/97320630081147. Epub 2012 Nov 
      23.