In vitro profiling of pesticides within the Tox21 10K compound library for bioactivity and potential toxicity

Authors

• DK Ngan
• M Xia
• A Simeonov
• R Huang

Abstract

Pesticides include a diverse class of toxic chemicals, often having numerous modes of actions when used in agriculture against targeted organisms to control insect infestation, halt unwanted vegetation, and prevent the spread of disease. In this study, the in vitro assay activity of pesticides within the Tox21 10K compound library were examined. The assays in which pesticides showed significantly more activities than non-pesticide chemicals revealed potential targets and mechanisms of action for pesticides. Furthermore, pesticides that showed promiscuous activity against many targets and cytotoxicity were identified, which warrant further toxicological evaluation. Several pesticides were shown to require metabolic activation, demonstrating the importance of introducing metabolic capacity to in vitro assays. Overall, the activity profiles of pesticides highlighted in this study can contribute to the knowledge gaps surrounding pesticide mechanisms and to the better understanding of the on- and off-target organismal effects of pesticides.

Scientific Focus Area: Computational Biology

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