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

• Grant number: 19/14770-9
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: March 01, 2020
• End date: February 16, 2021
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Analytical Chemistry
• Principal Investigator: Antonio Gilberto Ferreira
• Grantee: Flavio Vinicius Crizostomo Kock
• Supervisor: Andre Simpson
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Institution abroad: University of Toronto (U of T), Canada
• Associated to the scholarship: 18/16040-5 - Biorational control of Pest-Insect, BP.PD

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)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

TIAN, ZHENYU; ZHAO, HAOQI; PETER, KATHERINE T.; GONZALEZ, MELISSA; WETZEL, JILL; WU, CHRISTOPHER; HU, XIMIN; PRAT, JASMINE; MUDROCK, EMMA; HETTINGER, RACHEL; et al. A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon. Science, v. 371, n. 6525, p. 185-189, JAN 8 2021. (19/14770-9, 18/16040-5)

ANARAKI, MARYAM TABATABAEI; LYSAK, DANIEL H.; DOWNEY, KATELYN; KOCK, FLAVIO VINICIUS CRIZOSTOMO; YOU, XIANG; MAJUMDAR, RUDRAKSHA D.; BARISON, ANDERSSON; LIAO, LUCIANO MORAIS; FERREIRA, ANTONIO GILBERTO; DECKER, VENITA; et al. NMR spectroscopy of wastewater: A review, case study, and future potential. PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, v. 126-127, p. 121-180, OCT-DEC 2021. (18/16040-5, 19/14770-9)

BARISON, ANDERSSON; BISWAS, RAJSHREE GHOSH; NING, PARIS; CRIZOSTOMO KOCK, FLAVIO VINICIUS; SOONG, RONALD; BEZERRA DI MEDEIROS, MARIA CAROLINA; SIMPSON, ANDRE; LIAO, LUCIANO MORAIS. Introducing comprehensive multiphase NMR for the analysis of food: Understanding the hydrothermal treatment of starch-based foods. Food Chemistry, v. 397, p. 9-pg., 2022-12-15. (19/16135-9, 19/14770-9, 18/16040-5)