Graduate School of Agriculture, Division of Applied Life Sciences, Kyoto University, Sakyo-ku, Kyoto, Japan.
J Chem Inf Model. 2011 Feb 28;51(2):296-305. doi: 10.1021/ci100400k. Epub 2011 Jan 28.
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.
昆虫的生长受到蜕皮激素及其受体蛋白的协调事件的调节。蜕皮激素受体的激动剂/拮抗剂预计会破坏正常的生长，为新型杀虫剂提供了良好的候选物。对超过 200 万个化合物的数据库进行了基于形状的虚拟筛选级联，以鉴定与已知 EcR 配体杯萼海鞘酮 A 相似的新型非甾体类命中化合物。测试显示对两种昆虫细胞株具有微摩尔的命中。对 EcR 的对接实验用于支持这些配体的预测结合模式，基于它们与杯萼海鞘酮 A 的重叠。
