Search results for "vascular adhesion protein 1"

showing 2 items of 2 documents

Synthesis, in vitro activity, and three-dimensional quantitative structure-activity relationship of novel hydrazine inhibitors of human vascular adhe…

2010

Vascular adhesion protein-1 (VAP-1) belongs to the semicarbazide-sensitive amine oxidases (SSAOs) that convert amines into aldehydes. SSAOs are distinct from the mammalian monoamine oxidases (MAOs), but their substrate specificities are partly overlapping. VAP-1 has been proposed as a target for anti-inflammatory drug therapy because of its role in leukocyte adhesion to endothelium. Here, we describe the synthesis and in vitro activities of novel series of VAP-1 selective inhibitors. In addition, the molecular dynamics simulations performed for VAP-1 reveal that the movements of Met211, Ser496, and especially Leu469 can enlarge the ligand-binding pocket, allowing larger ligands than those s…

Models MolecularSubstrate SpecificitiesQuantitative structure–activity relationshipMolecular ConformationQuantitative Structure-Activity RelationshipMolecular Dynamics SimulationLigandsMolecular dynamicsCricetulusCricetinaeDrug DiscoveryAnimalsHumansMonoamine OxidaseBinding SitesChemistryStereoisomerismIn vitrorespiratory tract diseasesRatsMonoamine neurotransmitterHydrazinesBiochemistryDocking (molecular)Molecular MedicineAmine gas treatingAmine Oxidase (Copper-Containing)Cell Adhesion MoleculesVASCULAR ADHESION PROTEIN 1Protein BindingJournal of medicinal chemistry
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Rational drug discovery : structural studies of protein-ligand complexes

2011

vaskulaarinen adheesioproteiini 1rational drug discoveryrationaalinen lääkeainesuunnitteluVAP-1hydrazinefilamiinitfilaminvascular adhesion protein 1ligandinsitomistaskutmolecular dynamicsligand binding pocketshydratsiinimolekyylidynamiikkaTCPTPCFTR
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