Combining Ligand- and Structure-Based Approaches for the Discovery of New Inhibitors of the EPHA2-ephrin-A1 Interaction

被引：15

作者：

Pala, Daniele ^{[1
]}

Castelli, Riccardo ^{[1
]}

Incerti, Matteo ^{[1
]}

Russo, Simonetta ^{[1
]}

Tognolini, Massimiliano ^{[1
]}

Giorgio, Carmine ^{[1
]}

Hassan-Mohamed, Iftiin ^{[1
]}

Zanotti, Ilaria ^{[1
]}

Vacondio, Federica ^{[1
]}

Rivara, Silvia ^{[1
]}

Mor, Marco ^{[1
]}

Lodola, Alessio ^{[1
]}

机构：

[1] Univ Parma, Dipartimento Farm, I-43124 Parma, Italy

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2014年 / 54卷 / 10期

关键词：

EPHA2; RECEPTOR; LITHOCHOLIC ACID; NUCLEAR RECEPTOR; BILE-ACIDS; ANTAGONISTS; DOCKING; CANCER; EFFICACY; SEARCH; SHAPE;

D O I：

10.1021/ci5004619

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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

引用

页码：2621 / 2626

页数：6

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