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In silico identification of chemicals capable of binding to the ecdysone receptor

Mellor, CL, Tollefsen, K-E, LaLone, C, Cronin, MTD and Firman, JW In silico identification of chemicals capable of binding to the ecdysone receptor. Environmental Toxicology and Chemistry. ISSN 0730-7268 (Accepted)

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Abstract

The process of molting, known alternatively as ecdysis, is a feature integral within the life-cycles of species across the arthropod phylum. Regulation occurs as a function of the interaction of ecdysteroid hormones with the arthropod nuclear ecdysone receptor – a process preceding the triggering of a series of down-stream events constituting an endocrine signalling pathway highly conserved throughout environmentally-prevalent insect, crustacean and myriapod organisms. Inappropriate ecdysone receptor binding and activation forms the essential molecular initiating event within possible adverse outcome pathways relating abnormal molting to mortality in arthropods. Definition of the characteristics of chemicals liable to stimulate such activity has potential to be of great utility in mitigation of hazards posed towards vulnerable species. As such, the aim of this investigation was to develop a series of rule-sets, derived from the key structural and physicochemical features associated with identified ecdysone receptor ligands, enabling construction of KNIME workflows permitting the flagging of compounds predisposed to binding at the site. Data describing the activities of 555 distinct chemicals were recovered from a variety of assays across ten insect species, allowing for formulation of KNIME screens for potential binding activity at the molecular initiating event and adverse outcome-level of biological organisation.

Item Type: Article
Uncontrolled Keywords: 03 Chemical Sciences, 05 Environmental Sciences, 06 Biological Sciences
Subjects: Q Science > QD Chemistry
Q Science > QH Natural history > QH301 Biology
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Wiley
Date Deposited: 23 Apr 2020 09:39
Last Modified: 23 Apr 2020 09:45
URI: http://researchonline.ljmu.ac.uk/id/eprint/12792

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