Virtual Screening for Ligands of the Insect Molting Hormone Receptor
Virtual Screening for Ligands of the Insect Molting Hormone Receptor
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DOI：
10.1021/ci100400k
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发表时间：
2011-02-01
影响因子：
5.6
通讯作者：
Miyagawa, Hisashi
中科院分区：
文献类型：
--
作者：
Harada, Toshiyuki;Nakagawa, Yoshiaki;Miyagawa, Hisashi
昆虫的生长受蜕皮甾体及其受体蛋白的调控。蜕皮激素受体的激动剂/拮抗剂被预测会破坏正常生长，从而提供新杀虫剂的良好候选物。对超过200万种化合物的数据库进行基于形状的虚拟筛选级联，以鉴定与已知的EcR配体ponasterone A相似的新型非甾体命中物。测试揭示了针对两种昆虫细胞株的微摩尔命中。针对EcR的对接实验用于支持这些配体基于其与ponasterone A的重叠的预测结合模式。
Insect growth is regulated by the orchestrated event of ecdysteroids and their receptor proteins. Agonists/antagonists of ecdysteroid receptor are predicted to disrupt normal growth, providing good candidates of new insecticides. A database of over 2 million compounds was subjected to a shape-based virtual screening cascade to identify novel nonsteroidal hits similar to the known EcR ligand ponasterone A. Testing revealed micromolar hits against two strains of insect cells. Docking experiments against EcR were used to support the predicted binding mode of these ligands based on their overlay to ponasterone A.