Study of binding interactions between agrochemicals towards organic matters and small living organisms by advanced NMR approaches

Abstract

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 [1]. 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. (AU)