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Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.
Giacoppo, Juliana O S; Mancini, Daiana T; Guimarães, Ana P; Gonçalves, Arlan S; da Cunha, Elaine F F; França, Tanos C C; Ramalho, Teodorico C.
Afiliação
  • Giacoppo JO; Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
  • Mancini DT; Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
  • Guimarães AP; Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, Military Institute of Engineering, Praça General Tiburcio 80, Urca, 22290-270, Rio de Janeiro, RJ, Brazil.
  • Gonçalves AS; Federal Institute of Education Science and Technology of Espirito Santo (IFES), Avenida Ministro Salgado Filho S/N°, 29106-010, Vila Velha, ES, Brazil.
  • da Cunha EF; Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
  • França TC; Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, Military Institute of Engineering, Praça General Tiburcio 80, Urca, 22290-270, Rio de Janeiro, RJ, Brazil.
  • Ramalho TC; Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil. Electronic address: teodorico.ramalho@gmail.com.
Eur J Med Chem ; 91: 63-71, 2015 Feb 16.
Article em En | MEDLINE | ID: mdl-24985033
In the present work, we applied docking and molecular dynamics techniques to study 11 compounds inside the enzymes dihydrofolate reductase (DHFR) from the biological warfare agent Bacillus anthracis (BaDHFR) and Homo sapiens sapiens (HssDHFR). Six of these compounds were selected for a study with the mutant BaF96IDHFR. Our results corroborated with experimental data and allowed the proposition of a new molecule with potential activity and better selectivity for BaDHFR.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tetra-Hidrofolato Desidrogenase / Bacillus anthracis / Proteínas de Bactérias / Bibliotecas de Moléculas Pequenas / Antagonistas do Ácido Fólico / Antibacterianos Limite: Humans Idioma: En Ano de publicação: 2015 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tetra-Hidrofolato Desidrogenase / Bacillus anthracis / Proteínas de Bactérias / Bibliotecas de Moléculas Pequenas / Antagonistas do Ácido Fólico / Antibacterianos Limite: Humans Idioma: En Ano de publicação: 2015 Tipo de documento: Article