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metadata.artigo.dc.title: Theoretical study of fluorinated bioisosteres of organochlorine compounds as effective and eco-friendly pesticides
metadata.artigo.dc.creator: Martins, Francisco A.
Daré, Joyce K.
Freitas, Matheus Puggina
metadata.artigo.dc.subject: Organofluorines
Chlorinated cyclodienes
Molecular modeling
Compostos organoclorados
Ciclodienos clorados
Modelagem molecular
metadata.artigo.dc.publisher: Elsevier Aug-2020
metadata.artigo.dc.identifier.citation: MARTINS, F. A.; DARÉ, J. K.; FREITAS, M. P. Theoretical study of fluorinated bioisosteres of organochlorine compounds as effective and eco-friendly pesticides. Ecotoxicology and Environmental Safety, [S. I.], v. 199, Aug. 2020. DOI:
metadata.artigo.dc.description.abstract: Chlordane is a worldwide banned organochlorine insecticide because of its hazard to animal and human health. It is also a persistent organic pollutant, which can affect either the soil or the aquatic life. The same applies to other chlorinated cyclodiene insecticides, such as dieldrin and aldrin. In turn, organofluorine compounds have a widespread use in agriculture. Therefore, density functional calculations and docking studies showed that the bioisosteric replacement of chlorines in the above-mentioned compounds by fluorines improves some physicochemical parameters used to estimate the toxicity and environmental risk of these compounds, as well as the ligand-enzyme (GABAA receptor-chloride channel complex) interactions related to their insecticidal activity. This work is an effort to provide an improved new class of organofluorine pesticides.
metadata.artigo.dc.language: en
Appears in Collections:DQI - Artigos publicados em periódicos

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