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In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport.
Ribeiro, Taisa Pereira Piacentini; Manarin, Flávia Giovana; Borges de Melo, Eduardo.
Afiliação
  • Ribeiro TPP; Dept. of Pharmacy, Western Paraná State University, UNIOESTE, Cascavel, PR, Brazil.
  • Manarin FG; Dept. of Chemistry, Western Paraná State University, UNIOESTE, Toledo, PR, Brazil.
  • Borges de Melo E; Dept. of Pharmacy, Western Paraná State University, UNIOESTE, Cascavel, PR, Brazil. Electronic address: eduardo.b.de.melo@gmail.com.
Ecotoxicol Environ Saf ; 153: 175-180, 2018 May 30.
Article em En | MEDLINE | ID: mdl-29428593
To address the rising global demand for food, it is necessary to search for new herbicides that can control resistant weeds. We performed a 2D-quantitative structure-activity relationship (QSAR) study to predict compounds with photosynthesis-inhibitory activity. A data set of 44 compounds (quinolines and naphthalenes), which are described as photosynthetic electron transport (PET) inhibitors, was used. The obtained model was approved in internal and external validation tests. 2D Similarity-based virtual screening was performed and 64 compounds were selected from the ZINC database. By using the VEGA QSAR software, 48 compounds were shown to have potential toxic effects (mutagenicity and carcinogenicity). Therefore, the model was also tested using a set of 16 molecules obtained by a similarity search of the ZINC database. Six compounds showed good predicted inhibition of PET. The obtained model shows potential utility in the design of new PET inhibitors, and the hit compounds found by virtual screening are novel bicyclic scaffolds of this class.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fotossíntese / Quinolinas / Herbicidas / Modelos Biológicos / Naftalenos Tipo de estudo: Diagnostic_studies / Prognostic_studies Idioma: En Revista: Ecotoxicol Environ Saf Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Brasil País de publicação: Holanda

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fotossíntese / Quinolinas / Herbicidas / Modelos Biológicos / Naftalenos Tipo de estudo: Diagnostic_studies / Prognostic_studies Idioma: En Revista: Ecotoxicol Environ Saf Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Brasil País de publicação: Holanda