RESUMO
Chagas and leishmaniasis are two neglected diseases considered as public health problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for the host. Naphthoquinones are ligands with redox properties involved in oxidative biological processes with a wide variety of activities, including antiparasitic. In this work, in silico methods of quantitative structure-activity relationship (QSAR), molecular docking, and calculation of ADME (absorption, distribution, metabolism, and excretion) properties were used to evaluate naphthoquinone derivatives with unknown antiprotozoal activity. QSAR models were developed for predicting antiparasitic activity against Trypanosoma cruzi, Leishmania amazonensis, and Leishmania infatum, as well as the QSAR model for toxicity activity. Most of the evaluated ligands presented high antiparasitic activity. According to the docking results, the family of triazole derivatives presented the best affinity with the different macromolecular targets. The ADME results showed that most of the evaluated compounds present adequate conditions to be administered orally. Naphthoquinone derivatives show good biological activity results, depending on the substituents attached to the quinone ring, and perhaps the potential to be converted into drugs or starting molecules.
RESUMO
El uso excesivo de fármacos en la industria veterinaria genera bioacumulación en órganos, tejidos, músculos y grasa animal. Dependiendo de la concentración, estos residuos llegan al hombre vía cadena alimentaria. La normatividad para dicha problemática en algunos países, no es suficiente, por eso es fundamental establecer normas estipuladas por la unión europea, sentando bases para su vigilancia y control a nivel nacional. La seguridad alimentaria está relacionada con el uso de fármacos y sus residuos, ejemplo de ellos, son las sulfonamidas, quinolonas y cloranfenicol, que se han encontrado en diferentes animales de abasto. En esta revisión, se incluyen técnicas analíticas empleadas para la identificación de los residuos generados por fármacos, enfatizando en aquellas tecnologías de reciente desarrollo y que son herramientas fundamentales para el control de esta problemática. La cromatografía líquida combinada con la espectrometría de masas y sus diferentes sistemas de interfaces, son las tecnologías más recomendadas para la detección de este tipo de residuos en diferentes matrices alimentarias.
The excessive use of drugs in the veterinary industry generates bioaccumulation in animal organs, tissues, muscles and fat. Depending on the concentration, these residues can reach man via the food chain. Food safety comprehends the use of these drugs and their residues such as sulfonamides, chloramphenicol and quinolones, which have been found in different slaughter animals. Some countries have limited regulations to control this issue. The implementation of standards set by the European Union is essential to monitor and control this problem at a national level. In this review, we use analytical techniques to identify the residues produced by these drugs, focusing on recently developed technologies that are essential tools to control this problem. Liquid chromatography combined with mass spectrometry and its various interface systems is the most recommended technology to detect residues in various food matrices.
O uso excessivo de drogas na indústria veterinária gera bio-acumulação em órgãos, tecidos, músculos e gordura animal. Dependendo da concentração, estes resíduos chegam ao homem através da cadeia alimentar. Os regulamentos para este problema em alguns países não é suficiente, por isso é essencial estabelecer normas estipuladas pela União Europeia, que determina as bases para o monitoramento e controle a nível nacional. A segurança alimentar está relacionada com o uso de fármacos e seus resíduos, por exemplo, sulfonamidas, quinolonas e cloranfenicol os quais foram encontrados em diferentes animais para abate. Nesta revisão, incluem-se técnicas analíticas utilizadas para a identificação dos resíduos gerados pelos fármacos, enfatizando as tecnologias recentemente desenvolvidas as quais são ferramentas essenciais para controlar este problema. Cromatografia líquida combinada com a espectrometria de massa e seus vários sistemas de interfaces são as tecnologias mais recomendadas para a deteção deste tipo de resíduos em diversas matrizes alimentares.