File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Computational studies of interactions between endocrine disrupting chemicals and androgen receptor of different vertebrate species

TitleComputational studies of interactions between endocrine disrupting chemicals and androgen receptor of different vertebrate species
Authors
KeywordsAndrogen receptor
Endocrine disrupting chemicals
Homology modeling
Molecular docking
Issue Date2010
PublisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/chemosphere
Citation
Chemosphere, 2010, v. 80 n. 5, p. 535-541 How to Cite?
AbstractHomology modeling and molecular docking were used to in silico analyze the interactions between six endocrine disrupting chemicals (EDCs) and 11 androgen receptors (ARs) of different vertebrate species. The MODELLER 9V7 program was employed to construct the homology models of AR ligand binding domains (LBDs) from birds, amphibians, bony fishes and cartilaginous fishes. The Surflex-Dock program was applied to calculate and analyze the binding affinities between the six EDCs and AR LBDs. The docking experiment showed that AR LBDs had high affinities with nonyl phenol (NP) and butyl benzyl phthalate (BBP), but low affinities with the 2,2',4,4',5,5'-hexabromodiphenyl ether (BDE153). The results of cluster analysis suggested that predicted binding affinities were species-specific, which was consistent with the phylogenetic analysis of AR LBDs. The difference of binding affinities could be mainly due to the different hydrogen bonds and the orientation of ligands in the binding pockets. Our results suggest that integrated methods of phylogenetic analysis, homology modeling and molecular docking might be a potential tool to predict the different interactions between contaminants and associated receptors in different trophic levels. © 2010 Elsevier Ltd.
Persistent Identifierhttp://hdl.handle.net/10722/124082
ISSN
2015 Impact Factor: 3.698
2015 SCImago Journal Rankings: 1.536
ISI Accession Number ID
Funding AgencyGrant Number
National Natural Science Foundation of China50938004
Social Development Foundation of Jiangsu ProvinceBE2009668
Shanghai Tongji Gao Tingyao Environmental Science and Technology Development Foundation
Funding Information:

This research work was financially supported by National Natural Science Foundation of China (No. 50938004), Social Development Foundation of Jiangsu Province (No. BE2009668) and Shanghai Tongji Gao Tingyao Environmental Science and Technology Development Foundation.

References

 

DC FieldValueLanguage
dc.contributor.authorWu, Ben_HK
dc.contributor.authorFord, Ten_HK
dc.contributor.authorGu, JDen_HK
dc.contributor.authorZhang, XXen_HK
dc.contributor.authorLi, AMen_HK
dc.contributor.authorCheng, SPen_HK
dc.date.accessioned2010-10-22T03:51:34Z-
dc.date.available2010-10-22T03:51:34Z-
dc.date.issued2010en_HK
dc.identifier.citationChemosphere, 2010, v. 80 n. 5, p. 535-541en_HK
dc.identifier.issn0045-6535en_HK
dc.identifier.urihttp://hdl.handle.net/10722/124082-
dc.description.abstractHomology modeling and molecular docking were used to in silico analyze the interactions between six endocrine disrupting chemicals (EDCs) and 11 androgen receptors (ARs) of different vertebrate species. The MODELLER 9V7 program was employed to construct the homology models of AR ligand binding domains (LBDs) from birds, amphibians, bony fishes and cartilaginous fishes. The Surflex-Dock program was applied to calculate and analyze the binding affinities between the six EDCs and AR LBDs. The docking experiment showed that AR LBDs had high affinities with nonyl phenol (NP) and butyl benzyl phthalate (BBP), but low affinities with the 2,2',4,4',5,5'-hexabromodiphenyl ether (BDE153). The results of cluster analysis suggested that predicted binding affinities were species-specific, which was consistent with the phylogenetic analysis of AR LBDs. The difference of binding affinities could be mainly due to the different hydrogen bonds and the orientation of ligands in the binding pockets. Our results suggest that integrated methods of phylogenetic analysis, homology modeling and molecular docking might be a potential tool to predict the different interactions between contaminants and associated receptors in different trophic levels. © 2010 Elsevier Ltd.en_HK
dc.languageeng-
dc.publisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/chemosphereen_HK
dc.relation.ispartofChemosphereen_HK
dc.subjectAndrogen receptoren_HK
dc.subjectEndocrine disrupting chemicalsen_HK
dc.subjectHomology modelingen_HK
dc.subjectMolecular dockingen_HK
dc.subject.meshAmino Acid Sequence-
dc.subject.meshAmphibians - metabolism-
dc.subject.meshEndocrine Disruptors - chemistry - metabolism - toxicity-
dc.subject.meshReceptors, Androgen - chemistry - metabolism-
dc.subject.meshVertebrates - metabolism-
dc.titleComputational studies of interactions between endocrine disrupting chemicals and androgen receptor of different vertebrate speciesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0045-6535&volume=80&issue=5&spage=535&epage=541&date=2010&atitle=Computational+studies+of+interactions+between+endocrine+disrupting+chemicals+and+androgen+receptor+of+different+vertebrate+species-
dc.identifier.emailGu, JD: jdgu@hkucc.hku.hken_HK
dc.identifier.authorityGu, JD=rp00701en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.chemosphere.2010.04.043en_HK
dc.identifier.pmid20546840-
dc.identifier.scopuseid_2-s2.0-77953812306en_HK
dc.identifier.hkuros172625-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-77953812306&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume80en_HK
dc.identifier.issue5en_HK
dc.identifier.spage535en_HK
dc.identifier.epage541en_HK
dc.identifier.isiWOS:000279808600009-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridWu, B=55120553300en_HK
dc.identifier.scopusauthoridFord, T=26634948200en_HK
dc.identifier.scopusauthoridGu, JD=7403129601en_HK
dc.identifier.scopusauthoridZhang, XX=8555121100en_HK
dc.identifier.scopusauthoridLi, AM=24577638500en_HK
dc.identifier.scopusauthoridCheng, SP=18039405400en_HK
dc.identifier.citeulike7267284-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats