title: Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin αIIbβ₃.
abstract: A series of novel RGD mimetics containing phthalimidine fragment was designed and synthesized. Their antiaggregative activity determined by Born's method was shown to be due to inhibition of fibrinogen binding to αIIbβ₃. Molecular docking of RGD mimetics to αIIbβ₃ receptor showed the key interactions in this complex, and also some correlations have been observed between values of biological activity and docking scores. The single crystal X-ray data were obtained for five mimetics.
authors.affiliation: A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa 65080, Ukraine. peptides@paco.net
authors.forename: Andrei A
authors.initials: AA
authors.lastname: Krysko
authors.forename: Georgiy V
authors.initials: GV
authors.lastname: Samoylenko
authors.forename: Pavel G
authors.initials: PG
authors.lastname: Polishchuk
authors.forename: Marina S
authors.initials: MS
authors.lastname: Fonari
authors.forename: Victor Ch
authors.initials: VCh
authors.lastname: Kravtsov
authors.forename: Sergei A
authors.initials: SA
authors.lastname: Andronati
authors.forename: Tatyana A
authors.initials: TA
authors.lastname: Kabanova
authors.forename: Janusz
authors.initials: J
authors.lastname: Lipkowski
authors.forename: Tetiana M
authors.initials: TM
authors.lastname: Khristova
authors.forename: Victor E
authors.initials: VE
authors.lastname: Kuz'min
authors.forename: Vladimir M
authors.initials: VM
authors.lastname: Kabanov
authors.forename: Olga L
authors.initials: OL
authors.lastname: Krysko
authors.forename: Alexandre A
authors.initials: AA
authors.lastname: Varnek
mesh_terms: D001665:Binding Sites; D040761:Biomimetic Materials / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D018360:Crystallography, X-Ray; D005340:Fibrinogen / Q000037:antagonists & inhibitors / Q000378:metabolism; D006801:Humans; D054833:Isoindoles / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D009842:Oligopeptides / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D010797:Phthalimides / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D010974:Platelet Aggregation / Q000187:drug effects; D019039:Platelet Glycoprotein GPIIb-IIIa Complex / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding
chemical_list: C110621:Isoindol-1-one; D054833:Isoindoles; D008024:Ligands; D009842:Oligopeptides; D010797:Phthalimides; D019039:Platelet Glycoprotein GPIIb-IIIa Complex; C037432:phthalimidine; C047981:arginyl-glycyl-aspartic acid; D005340:Fibrinogen