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, D., Castelli, R., Incerti, M., Russo, S., Tognolini, M., Giorgio, C., HASSAN MOHAMED, I., Zanotti, I., Vacondio, F., Rivara, S., Mor, M., Lodola, A.. - 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
2014-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
