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.

Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction / Pala, Daniele; Castelli, Riccardo; Incerti, Matteo; Russo, Simonetta; Tognolini, Massimiliano; Giorgio, Carmine; Hassan-Mohamed, Iftiin; Zanotti, Ilaria; Vacondio, Federica; Rivara, Silvia; Mor, Marco; Lodola, Alessio. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 54:10(2014), pp. 2621-6-2626. [10.1021/ci5004619]

Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction

PALA, Daniele;CASTELLI, Riccardo;INCERTI, Matteo;RUSSO, Simonetta;TOGNOLINI, Massimiliano;GIORGIO, Carmine;HASSAN MOHAMED, Iftiin;ZANOTTI, Ilaria;VACONDIO, Federica;RIVARA, Silvia;MOR, Marco;LODOLA, Alessio
2014

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.
Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction / Pala, Daniele; Castelli, Riccardo; Incerti, Matteo; Russo, Simonetta; Tognolini, Massimiliano; Giorgio, Carmine; Hassan-Mohamed, Iftiin; Zanotti, Ilaria; Vacondio, Federica; Rivara, Silvia; Mor, Marco; Lodola, Alessio. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 54:10(2014), pp. 2621-6-2626. [10.1021/ci5004619]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2788312
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