2022-07-042022-07-042018-03-28COSTA, Miony Carolina Cardoso. Investigação teórica da síntese de mdma a partir do safrol e estudo da atividade de anfetaminas via qsar. Orientador: Luiz Guilherme Machado de Macedo. 2018. 87 f. Dissertação (Mestrado em Química Medicinal e Modelagem Molecular) - Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, 2018. Disponível em:http://repositorio.ufpa.br:8080/jspui/handle/2011/14480. Acesso em:.https://repositorio.ufpa.br/handle/2011/14480Amphetamine are drugs that stimulate the central nervous system. They cause increase of physical and psychic capacities, and they are sympathomimetic substances that have the basic chemical structure of beta phenethylamine. It is also a drug that can be produced from easily accessible reagents. Its synthesis is most often done in low cost clandestine laboratories and its consumption is a public health problem. In the present work the MDMA synthesis reaction from Safrol was investigated. This that occurs in two steps: first a halogenhydride addition, followed by a nucleophilic substitution. The thermodynamic properties of the Safrol reaction were investigated, and the NMR, UV-visible, IR spectra of the reagent, intermediate and product are shown. An high yield alternative route of synthesis is also suggested. For the electronic structure calculations, the DFT method was used with different functionals and basis sets in order to obtain results with chemical accuracy (CBS-QB3) and minimal deviation with respect to the experimental values. Finally, a study of the QSAR of 30 amphetamine derivatives and the MDMA molecule was carried out, since according to the literature it has biological activity, and a R2 (correlation coefficient square) of 0.886 and Q2 (of the cross-validation correlation coefficient) near 0.74, these two values confirm the high variability and predictability of the model.Acesso Abertohttp://creativecommons.org/licenses/by-nc-nd/3.0/br/AnfetaminaSíntese de MDMADFTTermodinâmicaRMNQSARAmphetamineSynthesis of MDMAThermodynamicsNMRDissertaçãoCNPQ::CIENCIAS DA SAUDE::FARMACIA::QUIMICA MODULARINOVAÇÃO TERAPÊUTICAMODELAGEM MOLECULAR