title: Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.
abstract: 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.
authors.affiliation: Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
authors.forename: Juliana O S
authors.initials: JO
authors.lastname: Giacoppo
authors.affiliation: Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
authors.forename: Daiana T
authors.initials: DT
authors.lastname: Mancini
authors.affiliation: 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.
authors.forename: Ana P
authors.initials: AP
authors.lastname: Guimarães
authors.affiliation: Federal Institute of Education Science and Technology of Espirito Santo (IFES), Avenida Ministro Salgado Filho S/N°, 29106-010, Vila Velha, ES, Brazil.
authors.forename: Arlan S
authors.initials: AS
authors.lastname: Gonçalves
authors.affiliation: Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras (UFLA), Campus Universitário, PO Box 3037, 37200-000, Lavras, MG, Brazil.
authors.forename: Elaine F F
authors.initials: EF
authors.lastname: da Cunha
authors.affiliation: 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.
authors.forename: Tanos C C
authors.initials: TC
authors.lastname: França
authors.affiliation: 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.
authors.forename: Teodorico C
authors.initials: TC
authors.lastname: Ramalho
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D001408:Bacillus anthracis / Q000737:chemistry* / Q000201:enzymology / Q000235:genetics; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000235:genetics; D054045:Biological Warfare Agents; D020134:Catalytic Domain; D015195:Drug Design; D005493:Folic Acid Antagonists / Q000737:chemistry*; D006801:Humans; D007700:Kinetics; D008024:Ligands; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009154:Mutation; D054852:Small Molecule Libraries / Q000737:chemistry*; D013045:Species Specificity; D013329:Structure-Activity Relationship; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry* / Q000235:genetics; D013816:Thermodynamics
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D054045:Biological Warfare Agents; D005493:Folic Acid Antagonists; D008024:Ligands; D054852:Small Molecule Libraries; D013762:Tetrahydrofolate Dehydrogenase
keywords: Bacillus anthracis; Biological warfare; Docking; Inhibitors; Molecular dynamics