Combining Ligand- and Structure-Based Approaches for the Discovery of New Inhibitors of the EPHA2鈥揺phrin-A1 Interaction
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- 作者：Daniele Pala ; Riccardo Castelli ; Matteo Incerti ; Simonetta Russo ; Massimiliano Tognolini ; Carmine Giorgio ; Iftiin Hassan-Mohamed ; Ilaria Zanotti ; Federica Vacondio ; Silvia Rivara ; Marco Mor ; Alessio Lodola
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2014
- 出版时间：October 27, 2014
- 年：2014
- 卷：54
- 期：10
- 页码：2621-2626
- 全文大小：340K
- ISSN：1549-960X
文摘
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.