In Silico Identification of Chemicals Capable of Binding to the Ecdysone Receptor

摘要: The process of molting, known alternatively as ecdysis, is a feature integral in the life cycles species across arthropod phylum. Regulation occurs function interaction ecdysteroid hormones with nuclear ecdysone receptor-a preceding triggering series downstream events constituting an endocrine signaling pathway highly conserved throughout environmentally prevalent insect, crustacean, and myriapod organisms. Inappropriate receptor binding activation forms essential molecular initiating event within possible adverse outcome pathways relating abnormal molting to mortality arthropods. Definition characteristics chemicals liable stimulate such activity has potential be great utility mitigation hazards posed toward vulnerable species. Thus aim present study was develop rule-sets, derived from key structural physicochemical features associated identified ligands, enabling construction Konstanz Information Miner (KNIME) workflows permitting flagging compounds predisposed at site. Data describing activities 555 distinct were recovered variety assays 10 insect species, allowing for formulation KNIME screens level biological organization. Environ Toxicol Chem 2020;39:1438-1450. © 2020 Authors. Environmental Toxicology Chemistry published by Wiley Periodicals LLC on behalf SETAC.