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MS and NMR predict datasets of benzopyrans from Piperaceae species for new insights into metabolomic studies

Grant number: 17/15014-8
Support Opportunities:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): September 01, 2017
Effective date (End): December 31, 2017
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Maysa Furlan
Grantee:Amauri Alves de Souza Júnior
Supervisor: Dean Joseph Tantillo
Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
Research place: University of California, Davis (UC Davis), United States  
Associated to the scholarship:14/22239-8 - Metabolomic studies of Piperaceae species by MS and NMR: development of analytical methods and dereplication strategies for exploitation of substances of therapeutic interest, BP.DR


Benzopyrans are a class of heterocyclic compounds obtained from natural or synthetic sources, including chromanes, 4H-chromenes and 2H-chromenes. These compounds are characterized by pharmacological activities. Moving forward, the chromanes and 2H-chromenes from Piperaceae plant species have been attracting scientific attention by their structural features and some biosynthetic aspects and the potent antimicrobial activities, mainly the trypanocidal activity. On the other hand, when studies based on natural matrices are proposed, the data analysis step demanding time and challenges, since the metabolite composition in a biological samples exhibit an array in chemical and physical properties, concentration and chemical structures. From these beginnings, the advances in analytical and computational methods are key features that improve the interpretation of results from metabolomic studies. In this perspective, hybrid approaches based on HPLC-MS/MS and thermochemical data obtained by robust models provide insight into the proposed fragmentation mechanisms and, consequently, contribute to assist the structural determination of several compounds. In addition, NMR prediction strategies using quantum chemical methods have been applied to understand several chemical aspects of natural products, which contribute to assignment and reassignment the structure of organic compounds obtained from natural samples. Thereby, this work aims to applied computational models to achieve novel comprehension of the metabolomic datasets from Piperaceae species focused on development tools for identification of chromanes and 2H-chromenes. Therefore, this project will open new possibilities in the biological data interpretation, such as metabolomic approaches, bioprospecting and biosynthetic studies, as well as biotechnological applications. Furthermore, this project will provide training and qualification using computational chemistry focused to learn new concepts on organic chemistry and natural products chemistry.

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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)
SOUZA, AMAURI ALVES; VESSECCHI, RICARDO; CASTRO-GAMBOA, IAN; FURLAN, MAYSA. Combined use of tandem mass spectrometry and computational chemistry to study 2H-chromenes from Piper aduncum. Journal of Mass Spectrometry, v. 54, n. 7, p. 634-642, . (17/15014-8, 14/22239-8, 14/23604-1, 13/07600-3, 14/50265-3)

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