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Master's Dissertation
DOI
https://doi.org/10.11606/D.59.2019.tde-23102018-112244
Document
Author
Full name
Caio Henrique Pinke Rodrigues
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
Ribeirão Preto, 2018
Supervisor
Committee
Bruni, Aline Thais (President)
Freire, Ricardo Oliveira
Ortiz, Rafael Scorsatto
Ramos, Ana Paula
Title in Portuguese
Estudos in silico do comportamento de catinonas sintéticas com interesse forense
Keywords in Portuguese
Docking ; In silico ; Catinonas ; Métodos computacionais
Abstract in Portuguese
O surgimento de novas substâncias psicoativas (NPS-New Psychoactive Substances) levantou muitas questões no contexto da aplicação da lei e políticas públicas de drogas. De acordo com o Escritório das Nações Unidas sobre Drogas e Crime (UNODC- United Nations Office on Drugs and Crime) como uma alternativa às drogas proibidas. Esses novos compostos foram projetados e formulados para escapar à legislação de controle de drogas, criando um fenômeno que se tornou um problema internacional. No Brasil, essas substâncias são controladas e penalmente puníveis, no pela Lei 11.343/2006, também conhecida como Lei de Drogas. Este trabalho traz estudos relativos às catinonas sintéticas com metodologia in silico para investigar mecanismos de detecção e tendência de atuação no organismo humano. No estudo relacionado à detecção utilizamos a reação dessas drogas com o isotiocianato de fluoresceína (FITC Fluorescein isothiocyanate). Para essa proposta foram feitos estudos de viabilidade de métodos de cálculo, análise conformacional do FITC, avaliação energética da reação com as catinonas e os espectros de emissão. Em relação à viabilidade dos métodos de cálculo temos que a otimização prévia dos compostos envolvidos com o semi-empírico PM6 e posterior refinamento com o método B3LYP/6-31G** foram adequados para os cálculos. A avaliação energética mostrou que a reação é favorável para anfetaminas, aminoácidos e catinonas, e os menores valores foram encontrados no último caso. Nos estudos de emissão obtivemos resultados semelhantes ao perfil energético; no entanto, observamos que os espectros são únicos, representando uma baixa probabilidade de falsos positivos. Avaliações de docking mostraram que as catinonas têm mais afinidade com o receptor dopaminérgico do que suas anfetaminas homólogas, confirmando dados experimentais relatados na literatura. Por fim, os estudos realizados neste trabalho demonstraram a importância e a capacidade dos métodos in silico que apresentam grau potencial na área e que podem ser amplamente utilizados em investigações com diferentes propósitos no campo forense.
Title in English
In silico studies of the behavior of synthetic cathinones with forensic interest
Keywords in English
In silico ; Cathinones ; Computational methods ; Docking
Abstract in English
The emergence of new psychoactive substances (NPSs) has raised many issues in the context of law enforcement and public drug policies. According to the United Nations Office on Drugs and Crime (UNODC), NPS were created as an alternative to forbidden drugs. These new compounds were designed and formulated to escape the drug control legislation, creating a phenomenon that has become an international problem. In Brazil, these substances are controlled and punishable by Law 11,343 / 2006, also known as the Drug Law. This work presents studies on synthetic cathinones with in silico methodology to investigate mechanisms of detection and tendency of action in the human organism. In the detection-related study, we used the reaction of these drugs with fluorescein isothiocyanate (FITC). For this proposal were made studies regarding to the viability of the calculation methods, FITC conformational analysis, energetic evaluation of the reaction with the cathinones and the emission spectra. In relation to the viability of the calculation methods we have that the previous optimization of the compounds involved with the semi-empirical PM6 and subsequent refinement with the B3LYP / 6-31G ** method were adequate for the calculations. The energetic evaluation showed that the reaction is favorable for amphetamines, amino acids and cathinones, and the lowest values were found in the last case. In the emission studies we obtained similar results to the energy profile; however, we observed that the spectra are unique representing a low probability of false positive. Docking evaluations have shown that cathinones have more affinity to the dopaminergic receptor than their homologous amphetamines, confirming experimental data reported in the literature. Finally, the studies carried out in this work demonstrated the importance and the capacity of the in silico methods that present with potential grade in the area and that can be widely used in investigations with different purposes in the forensic field.
 
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Release Date
2020-08-17
Publishing Date
2019-01-25
 
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