Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000

Bioorganic and Medicinal Chemistry

Volumn 23, Issue 14, 2015, Pages 4065-4071

  Deganutti, Giuseppe ^a   Cuzzolin, Alberto ^a   Ciancetta, Antonella ^a   Moro, Stefano ^a  

^a UNIVERSITY OF PADOVA   (Italy)

Author keywords

Allosteric modulators; G protein coupled receptors; Human A3 adenosine receptor antagonists; Supervised Molecular Dynamics

Indexed keywords

ADENOSINE A3 RECEPTOR ANTAGONIST; G PROTEIN COUPLED RECEPTOR; N (3,4 DICHLOROPHENYL) 2 CYCLOHEXYL 1H IMIDAZO[4,5 C]QUINOLIN 4 AMINE; UNCLASSIFIED DRUG; ADENOSINE; ADENOSINE A3 RECEPTOR; AMINOQUINOLINE DERIVATIVE; IMIDAZOLE DERIVATIVE; N-(3,4-DICHLOROPHENYL)-2-CYCLOHEXYL-1H-IMIDAZO(4,5-C)QUINOLIN-4-AMINE;

ALLOSTERISM; ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; CRYSTALLOGRAPHY; DRUG PROTEIN BINDING; DRUG STRUCTURE; LIGAND BINDING; MEDICINAL CHEMISTRY; MOLECULAR DYNAMICS; PREDICTION; PROTEIN INTERACTION; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; METABOLISM;

ADENOSINE; ALLOSTERIC REGULATION; ALLOSTERIC SITE; AMINOQUINOLINES; HUMANS; IMIDAZOLES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; RECEPTOR, ADENOSINE A3;

EID: 84930867419     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2015.03.039     Document Type: Article

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