AI Article Synopsis
- In 2019, the European Union reported a production of 211 million tonnes of health-hazardous chemicals, raising concerns about their potential adverse effects on the endocrine system.
- Traditional testing methods (in vitro/in vivo) are insufficient for evaluating all toxic interactions due to the vast number of these chemicals, compounded by a lack of well-organized databases.
- This study proposes using advanced computational techniques, combining curated databases and molecular docking, to efficiently screen food contact chemicals for interactions with nuclear receptors.
Article Abstract
According to Eurostat, the EU production of chemicals hazardous to health reached 211 million tonnes in 2019. Thus, the possibility that some of these chemical compounds interact negatively with the human endocrine system has received, especially in the last decade, considerable attention from the scientific community. It is obvious that given the large number of chemical compounds it is impossible to use in vitro/in vivo tests for identifying all the possible toxic interactions of these chemicals and their metabolites. In addition, the poor availability of highly curated databases from which to retrieve and download the chemical, structure, and regulative information about all food contact chemicals has delayed the application of in silico methods. To overcome these problems, in this study we use robust computational approaches, based on a combination of highly curated databases and molecular docking, in order to screen all food contact chemicals against the nuclear receptor family in a cost and time-effective manner.
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| http://dx.doi.org/10.1016/j.chemosphere.2021.133422 | DOI Listing |
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