About: Computational studies of the binding modes of A(2A) adenosine receptor antagonists

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An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Computational studies of the binding modes of A(2A) adenosine receptor antagonists
Creator	Dai, X Gao, Q Wei, J Ye, Y
Source	PMC
abstract	A molecular docking study was performed on several structurally diverse A(2A) AR antagonists, including xanthines, and non-xanthine type antagonists to investigate their binding modes with A(2A) adenosine receptor (AR), one of the four subtypes of AR, which is currently of great interest as a target for therapeutic intervention, in particular for Parkinson’s disease. The high-affinity binding site was found to be a hydrophobic pocket with the involvement of hydrogen bonding interactions as well as π–π stacking interactions with the ligands. The detailed binding modes for both xanthine and non-xanthine type A(2A) antagonists were compared and the essential features were extracted and converted to database searchable queries for virtual screening study of novel A(2A) AR antagonists. Findings from this study are helpful for elucidating the binding pattern of A(2A) AR antagonists and for the design of novel active ligands.
has issue date	2007-11-05(xsd:dateTime)
bibo:doi	10.1007/s00726-007-0604-2
bibo:pmid	17978889
has license	no-cc
sha1sum (hex)	5ddc3c732b0e2be8ffe373107ca6e56e49c4513e
schema:url	https://doi.org/10.1007/s00726-007-0604-2
resource representing a document's title	Computational studies of the binding modes of A(2A) adenosine receptor antagonists
has PubMed Central identifier	PMC7087644
has PubMed identifier	17978889
schema:publication	Amino Acids
resource representing a document's body	covid:5ddc3c732b0e2be8ffe373107ca6e56e49c4513e#body_text
is schema:about of	named entity 'features' named entity 'binding' named entity 'xanthines' named entity 'helpful' named entity 'binding site' named entity 'therapeutic intervention' named entity 'Computational studies' named entity 'CURRENTLY' named entity 'FOUND' named entity 'TO INVESTIGATE' named entity 'FINDINGS' named entity 'VIRTUAL SCREENING' named entity 'HELPFUL' named entity 'NOVEL' named entity 'COMPARED' named entity 'PERFORMED' named entity 'DIVERSE' named entity 'XANTHINE' named entity 'EXTRACTED' named entity 'BINDING' named entity 'FEATURES' named entity 'DISEASE' named entity 'STUDIES' named entity 'COMPUTATIONAL' named entity 'ADENOSINE RECEPTOR ANTAGONISTS' named entity 'PARTICULAR' named entity 'THERAPEUTIC INTERVENTION' named entity 'ADENOSINE RECEPTOR' named entity 'STUDY' named entity 'STACKING' named entity 'INTEREST' named entity 'BINDING' named entity 'TYPE A' named entity 'INCLUDING' named entity 'PARKINSON' named entity 'HIGH' named entity 'SCREENING STUDY' named entity 'SUBTYPES' named entity 'LIGANDS' named entity 'P-P' named entity '27S' named entity 'HYDROGEN BONDING' named entity 'BINDING SITE' named entity 'NON-' named entity 'XANTHINES' named entity 'ANTAGONISTS' named entity 'TARGET' named entity 'HYDROPHOBIC' named entity 'GREAT' named entity 'DESIGN' named entity 'INVOLVEMENT' named entity 'TYPE' named entity 'AFFINITY' named entity 'MOLECULAR DOCKING' named entity 'THEIR' named entity 'PATTERN' named entity 'ESSENTIAL' named entity 'INTERACTIONS' named entity 'ACTIVE' named entity 'DATABASE' named entity 'DETAILED' named entity 'ONE OF' named entity 'antagonists' named entity 'study' named entity 'xanthine' named entity 'xanthine' named entity 'KW6002' named entity 'xanthine' named entity 'phenyl ring' named entity 'receptor' named entity 'heterocyclic' named entity 'hydrogen bonding' named entity 'hydrophobic' named entity 'tricyclic' named entity 'isomers' named entity 'A2A' named entity 'moiety' named entity 'extracellular'

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