Ongoing Researches

Description: The objective of this project will be designing the low-field (LF) NMR spectroscopy for in vivo applications. For this purpose, dynamic nuclear polarization (DNP) approaches will be used to enhance the NMR sensitivity and substantially reduce the experimental time. In turn, the technology developed will provide a unique opportunity permitting real-time in vivo toxicity screening, using movable and economical LF-NMR systems, in combination with cells and small organisms. The developed approach will have the potential to detect and monitor metabolic impacts of stress, as well as explain the biochemical pathways impacted, essential for understanding, the evolution of tumoral activities. Therefore, the scientific technology developed in this project should be a critical step towards the next generation of toxicity screening methods, that are desperately needed to unravel toxic impacts at the molecular level, well integrating with NMR Centre at the University of Toronto who have pioneered high field in vivo NMR screening approaches.   


Description: This internship project deals with the investigation of intermolecular interactions between agrochemicals towards natural organic matter and small living organisms by advanced NMR approaches. To reach this goal a range of state-of-the-art NMR-based binding methods will be used, among them, Saturation Transfer Difference (STD) NMR, 2D-NOESY and Waterlogsy. To provide binding orientation and identify receptors Reverse Heteronuclear (RH)-STD NMR and Saturation Transfer Double Difference (STDD) spectroscopy will be also employed. In addition to the NMR, theoretical approaches (molecular docking) will be used to provide an additional level of detail regarding the binding mechanisms for these species, and support the experimental results previously obtained. Finally, the binding interactions and influence of agrochemicals towards small living organisms will be investigated both in situ and in-vivo. For this 2 unique technologies only located at the Environmental NMR Center in Canada will be used. For low stress binding studies and bioaccumulation studies in vivo flow cells in which the organisms can be kept alive indefinitely. However, this approach is limit to studying to only the solution components. To study all phases in the living organisms (solids (shell), gels (tissue), liquid (blood) a Comprehensive MultiPhase (CMP) probe head developed in the Canadian Center will be used. This technology is not available in Brazil. Therefore, this internship program will supply to the candidate a solid, advanced and complete formation in NMR spectroscopy applied to environmental research, leading to contribute with innovative alternative solutions for actual and relevant environmental challenges.


Description: The constant improvement in the quality of life has provided a significant population growth, with projections pointing to an increase of 50% of the world population in 2050. Researches indicate that this population increase will require twice the current demand for food. In view of this impacting scenario, the use of agricultural pesticides (fertilizers, insecticides, fungicides, herbicides, and others) is inevitable, as well as the use of additives to guarantee the transport and conservation of food, increasing its useful life. In this context, the thematic INCT project (2014/50918-7): For the biorational control of insect pests and phytopathogens, coordinated by Prof. Dr. Maria Fatima das Graças Fernandes da Silva, at the Federal University of São Carlos, has been proposing magnesium complexes containing the ligands hesperidin (hesp) and isovanillic acid (L) which have high fungicidal and pesticide potential. In addition, it has been shown that organic molecules, such as acetylcholinesterase, from the nervous system of fish and superoxide dismutase, present in the digestive system of ants, are biological targets for these new complexes (pesticides). However, the mechanisms that govern these interactions are still unknown, severely limiting the design of new pesticides. Thus, this project aims to use modern methods in high resolution NMR, such as DOSY (Diffusion-Ordered SpectroscopY) and STD (Saturation Transfer Difference) to provide an atomic understanding of the mechanisms that govern interaction between pesticides and biological targets. Therefore, information of this relevance will provide a complete study that will allow, in a second moment, synthetic chemists to enjoy an efficient approach for the evaluation of the target ligand interaction, besides allowing, through the exact knowledge of the relationship between structure and activity, the obtaining new, more specific and selective pesticides, with outstanding agricultural interest.