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Metabolomic studies of the genus Baccharis L. (Asteraceae), in vitro evaluation of the anti-inflammatory potential and their correlation by in silico methods

Grant number: 12/14397-7
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2012
Effective date (End): November 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Fernando Batista da Costa
Grantee:Rosana Casoti
Host Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil


The isolation of substances from plant using classical methods of phytochemical and subsequent evaluation of their biological activities is a process that historically have been promising for the detection of bioactive substances, but is time consuming and laborious. Recently a new approach in the area of natural products for discovering active compounds or unpublished, have been highlighted: it is the combination of plant metabolomics studies, pharmacological tests in vitro and in silico analysis methods. Considering the need to identify and investigate natural substances with anti-inflammatory action and the availability of modern analytical metabolomics methods, and in silico method proposed to assess for the first time, about 130 leaf extracts of Baccharis through of in vitro susceptibility tests the inhibition of cycloxygenase enzymes (COX) and lipoxygenase (LOX), since plants of the family Asteraceae has shown significant potential anti-inflammatory. The studies metabolomics, using HPLC-UV-MS with the extracts, it should be followed by in silico methods involving multivariate statistical tools and cheminformatics and the use database of chemical structures. Correlation analysis between the chromatographic data of the extracts with the results of in vitro assays entail a lot of information on the chemical species of anti-inflammatory and more importantly, what substances may be responsible for the activity or not. A major advantage is that this range of information should be accessed even before isolating plant constituents, even if they are minority, which would hardly be possible through the classical phytochemical methods. It is noteworthy that do not want to take just a simple search of substances or extracts anti-inflammatory, but active mechanisms of action required of simultaneous inhibition of COX and LOX.

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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)
GALLON, MARILIA ELIAS; MONGE, MARCELO; CASOTI, ROSANA; DA COSTA, FERNANDO BATISTA; SEMIR, JOAO; GOBBO-NETO, LEONARDO. Metabolomic analysis applied to chemosystematics and evolution of megadiverse Brazilian Vernonieae (Asteraceae). Phytochemistry, v. 150, p. 93-105, . (15/05453-9, 12/14397-7, 14/26866-7)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
CASOTI, Rosana. Metabolic studies of the genus Baccharis (Asteraceae), evaluation of the anti-inflammatory potential in vitro and its correlations by in silico methods. 2017. Doctoral Thesis - Universidade de São Paulo (USP). Faculdade de Ciências Farmacêuticas de Ribeirão Preto (PCARP/BC) Ribeirão Preto.

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