PMID- 23424013
OWN - NLM
STAT- MEDLINE
DCOM- 20130801
LR  - 20181202
IS  - 1552-8618 (Electronic)
IS  - 0730-7268 (Linking)
VI  - 32
IP  - 7
DP  - 2013 Jul
TI  - Docking-based three-dimensional quantitative structure-activity relationship 
      (3D-QSAR) predicts binding affinities to aryl hydrocarbon receptor for 
      polychlorinated dibenzodioxins, dibenzofurans, and biphenyls.
PG  - 1453-8
LID - 10.1002/etc.2191 [doi]
AB  - Polychlorinated dibenzodioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), 
      and polychlorinated biphenyls (PCBs) cause toxic effects after binding to an 
      intracellular cytosolic receptor called the aryl hydrocarbon receptor (AhR). 
      Thymic atrophy, weight loss, immunotoxicity, acute lethality, and induction of 
      cytochrome P4501A1 have all been correlated with the binding affinity to AhR. To 
      study the key molecular features for determining binding affinity to AhR, a 
      homology model of AhR ligand-binding domains was developed, a molecular docking 
      approach was employed to obtain docking-based conformations of all molecules in 
      the whole set, and 3-dimensional quantitative structure-activity relationship 
      (3D-QSAR) methodology, namely, comparative molecular field analysis (CoMFA), was 
      applied. A partial least square analysis was performed, and QSAR models were 
      generated for a training set of 59 compounds. The generated QSAR model showed 
      good internal and external statistical reliability, and in a comparison with 
      other reported CoMFA models using different alignment methods, the docking-based 
      CoMFA model showed some advantages.
CI  - Copyright (c) 2013 SETAC.
FAU - Yuan, Jintao
AU  - Yuan J
AD  - Key Laboratory of Environmental Medicine Engineering, Ministry of Education, 
      School of Public Health, Southeast University, Nanjing, China.
FAU - Pu, Yuepu
AU  - Pu Y
FAU - Yin, Lihong
AU  - Yin L
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130528
PL  - United States
TA  - Environ Toxicol Chem
JT  - Environmental toxicology and chemistry
JID - 8308958
RN  - 0 (Benzofurans)
RN  - 0 (Dibenzofurans, Polychlorinated)
RN  - 0 (Ligands)
RN  - 0 (Polychlorinated Dibenzodioxins)
RN  - 0 (Receptors, Aryl Hydrocarbon)
RN  - DFC2HB4I0K (Polychlorinated Biphenyls)
SB  - IM
MH  - Benzofurans/*chemistry
MH  - Chemical Phenomena
MH  - Dibenzofurans, Polychlorinated
MH  - Humans
MH  - Ligands
MH  - *Models, Chemical
MH  - Molecular Conformation
MH  - Polychlorinated Biphenyls/*chemistry
MH  - Polychlorinated Dibenzodioxins/*analogs & derivatives/chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - Receptors, Aryl Hydrocarbon/*chemistry
MH  - Reproducibility of Results
EDAT- 2013/02/21 06:00
MHDA- 2013/08/02 06:00
CRDT- 2013/02/21 06:00
PHST- 2012/10/29 00:00 [received]
PHST- 2013/01/14 00:00 [revised]
PHST- 2013/02/06 00:00 [accepted]
PHST- 2013/02/21 06:00 [entrez]
PHST- 2013/02/21 06:00 [pubmed]
PHST- 2013/08/02 06:00 [medline]
AID - 10.1002/etc.2191 [doi]
PST - ppublish
SO  - Environ Toxicol Chem. 2013 Jul;32(7):1453-8. doi: 10.1002/etc.2191. Epub 2013 May 
      28.