Virtual Screening for Ligands of the Insect Molting Hormone Receptor

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• 作者：Toshiyuki Harada ; Yoshiaki Nakagawa ; Takehiko Ogura ; Yutaka Yamada ; Takehiro Ohe ; Hisashi Miyagawa
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：February 28, 2011
• 年：2011
• 卷：51
• 期：2
• 页码：296-305
• 全文大小：1094K
• 年卷期：v.51,no.2(February 28, 2011)
• ISSN：1549-960X

文摘

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.