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dc.creatorSousa, Brunna S. M.-
dc.creatorGonçalves, Igor L. P..-
dc.creatorReis, Arthur F. V. F.-
dc.creatorGomes Neto, Abel F.-
dc.creatorRamalho, Teodorico C.-
dc.creatorNeto, Antonio M. J. C.-
dc.identifier.citationSOUSA, B. S. M. et al. Molecular Interactions Between DNA, Cocaine and Its Metabolites. Advanced Science, Engineering and Medicine, [S.l.], v. 12, n. 3, p. 314-324, Mar. 2020. DOI:
dc.description.abstractThis present work aims to investigate the physical chemical interactions between cocaine and its metabolites with the human-DNA. The investigation was performed by molecular docking and molecular dynamics calculations, where the following cocaine metabolites were analyzed: Benzoylecgonine, Cocaethylene, Ester methylecgonine and Norcocaine. From the docking simulations we observed the hydrogen interactions most likely to occur between the drugs and DNA, whereas, through the molecular dynamics, the RMSD values were obtained and analyzed along with van der Waals, electrostatic, solvation and bind free energies between DNA and cocaine, beside its metabolites. Our results showed that the guanine in the minor groove of DNA is the nucleotide with highest chemical affinity to interact with the cocaine metabolites. On the other hand, the cocaethylene and cocaine were the drugs which presented the most stable and strong interactions with DNA, which can suggest, from molecular modeling investigations, a possible genotoxic potential of these molecules.pt_BR
dc.publisherAmerican Scientific Publisherspt_BR
dc.sourceAdvanced Science, Engineering and Medicinept_BR
dc.subjectMolecular modelingpt_BR
dc.subjectModelagem molecularpt_BR
dc.titleMolecular Interactions Between DNA, Cocaine and Its Metabolitespt_BR
Appears in Collections:DQI - Artigos publicados em periódicos

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