title: Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction.
abstract: The EPH receptor A2 (EPHA2) represents an attractive anticancer target. With the aim to identify novel EPHA2 receptor antagonists, a virtual screening campaign, combining shape-similarity and docking calculations, was conducted on a set of commercially available compounds. A combined score, taking into account both ligand- and structure-based results, was then used to identify the most promising candidates. Two compounds, selected among the best-ranked ones, were identified as EPHA2 receptor antagonists with micromolar affinity.
authors.affiliation: Dipartimento di Farmacia, Università degli Studi di Parma , Parco Area delle Scienze 27/A, 43124 Parma, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Pala
authors.forename: Riccardo
authors.initials: R
authors.lastname: Castelli
authors.forename: Matteo
authors.initials: M
authors.lastname: Incerti
authors.forename: Simonetta
authors.initials: S
authors.lastname: Russo
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Tognolini
authors.forename: Carmine
authors.initials: C
authors.lastname: Giorgio
authors.forename: Iftiin
authors.initials: I
authors.lastname: Hassan-Mohamed
authors.forename: Ilaria
authors.initials: I
authors.lastname: Zanotti
authors.forename: Federica
authors.initials: F
authors.lastname: Vacondio
authors.forename: Silvia
authors.initials: S
authors.lastname: Rivara
authors.forename: Marco
authors.initials: M
authors.lastname: Mor
authors.forename: Alessio
authors.initials: A
authors.lastname: Lodola
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D001665:Binding Sites; D002087:Butyrates / Q000737:chemistry*; D002793:Cholic Acids / Q000737:chemistry*; D055808:Drug Discovery; D036382:Ephrin-A1 / Q000037:antagonists & inhibitors* / Q000737:chemistry; D057166:High-Throughput Screening Assays; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D009281:Naphthalenes / Q000737:chemistry*; D011485:Protein Binding; D047428:Protein Kinase Inhibitors / Q000737:chemistry*; D036104:Receptor, EphA2 / Q000037:antagonists & inhibitors* / Q000737:chemistry; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
chemical_list: C000598876:4-(4-cyclopentylnaphthalen-1-yl)-4-oxobutanoic acid; D000970:Antineoplastic Agents; D002087:Butyrates; D002793:Cholic Acids; D036382:Ephrin-A1; D008024:Ligands; D009281:Naphthalenes; D047428:Protein Kinase Inhibitors; C014596:3 beta-hydroxy-delta 5-cholenic acid; D036104:Receptor, EphA2