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Metabolomics, enzymatic targets and in silico tools in the search of bioactive compounds from plants


With the fast development of analytical techniques, especially chromatography and spectrometry, the time required for separation, isolation and identification of compounds from natural origin has decreased. Thus, the discovery process of novel biologically active compounds from natural resources has been facilitated, even more when this process is associated with in silico methods, for example within the scope of metabolomics. With the aim to increase productivity in the search for new or bioactive compounds as well as to carry out in silico studies (virtual screening) and dereplication of biological matrices, it is also important to create collections of pure compound and their respective chemical structures, collections of extracts and chromatographic fractions. Therefore, the main aim of this project is to carry out a metabolomic approach based on liquid chromatography coupled to mass spectrometry as well as in silico methods to find natural compounds from plants from the family Asteraceae with anti-inflammatory and antiparasitic potential. The selected targets are enzymes related to inflammation (cyclooxygenase and lipoxygenase) and to diseases caused by protozoan parasites (dihydroorotate dehydrogenase - DHODH from Trypanosoma cruzi and Leishmania major). Besides, it is also proposed to develop a pure compound library, an extract library, a chemical structures library and an integrated database. Chemical structures from extract dereplication and those from the bibliographic survey of the plant groups involved in this study as well as bioactivity data will be used to carry out virtual screening of compounds with anti-inflammatory potential. The data from this project will be integrated and merged into a database. Thus, this proposal deals with the development of an integrated platform for the discovery of bioactive compounds and dereplication. (AU)

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Scientific publications (21)
(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)
CCANA-CCAPATINTA, GARI V.; SAMPAIO, BRUNO L.; DOS SANTOS, JR., FERNANDO M.; BATISTA, JR., JOAO M.; DA COSTA, FERNANDO B.. Absolute configuration assignment of caffeic acid ester derivatives from Tithonia diversifolia by vibrational circular dichroism: the pitfalls of deuteration. TETRAHEDRON-ASYMMETRY, v. 28, n. 12, p. 1823-1828, . (15/07089-2, 14/25222-9, 11/13361-6, 16/23794-0, 14/16850-6, 14/26866-7)
CCANA-CCAPATINTA, GARI V.; FEITAS, JOLINDO A.; MONGE, MARCELO; FERREIRA, PAOLA DE L.; SEMIR, JOAO; GROPPO, MILTON; DA COSTA, FERNANDO B.. Metabolomics and chemophenetics support the new taxonomy circumscription of two South America genera (Barnadesioideae, Asteraceae). PHYTOCHEMISTRY LETTERS, v. 40, p. 89-95, . (16/06260-2, 14/16850-6, 14/26866-7)
PADILLA-GONZALEZ, GUILLERMO F.; AMREHN, EVELYN; FREY, MAXIMILIAN; GOMEZ-ZELEDON, JAVIER; KAA, ALEVTINA; DA COSTA, FERNANDO B.; SPRING, OTMAR. Metabolomic and Gene Expression Studies Reveal the Diversity, Distribution and Spatial Regulation of the Specialized Metabolism of Yacon (Smallanthus sonchifolius, Asteraceae). INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 21, n. 12, . (14/26866-7, 14/17702-0, 16/21183-4)
FREITAS, JOLINDO A.; CCANA-CCAPATINTA, V, GARI; DA COSTA, FERNANDO B.. Pyrrolizidine alkaloids and other constituents from Emilia fosbergii Nicolson. Biochemical Systematics and Ecology, v. 92, . (14/26866-7)
FREITAS, J. A.; CCANA-CCAPATINTA, G. V.; DA COSTA, F. B.. LC-MS metabolic profiling comparison of domesticated crops and wild edible species from the family Asteraceae growing in a region of Sa?o Paulo state, Brazil. PHYTOCHEMISTRY LETTERS, v. 42, p. 45-51, . (14/26866-7)
CCANA-CCAPATINTA, GARI V.; MONGE, MARCELO; FERREIRA, PAOLA L.; DA COSTA, FERNANDO B.. Chemistry and medicinal uses of the subfamily Barnadesioideae (Asteraceae). PHYTOCHEMISTRY REVIEWS, v. 17, n. 3, p. 471-489, . (14/26866-7, 14/16850-6)
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)
ZIAROVSKA, JANA; PADILLA-GONZALEZ, GUILLERMO F.; VIEHMANNOVA, IVA; FERNANDEZ, ELOY. Genetic and chemical diversity among yacon [Smallanthus sonchifolius (Poepp. et Endl.) H. Robinson] accessions based on iPBS markers and metabolomic fingerprinting. Plant Physiology and Biochemistry, v. 141, p. 183-192, . (14/26866-7, 14/17702-0, 16/21183-4)
CHIBLI, LUCAS A.; ROSA, ANNYLORY L.; NONATO, MARIA CRISTINA; DA COSTA, FERNANDO B.. Untargeted LC-MS metabolomic studies of Asteraceae species to discover inhibitors of Leishmania major dihydroorotate dehydrogenase. METABOLOMICS, v. 15, n. 4, . (14/26866-7, 14/01443-6)
GALLON, MARILIA ELIAS; JAIYESIMI, OLAKUNLE ADEBOYE; GOBBO-NETO, LEONARDO. LC-UV-HRMS dereplication of secondary metabolites from Brazilian Vernonieae (Asteraceae) species supported through in-house database. Biochemical Systematics and Ecology, v. 78, p. 5-16, . (15/05453-9, 14/26866-7)
DE SOUZA, MARCELO CLARO; HABERMANN, GUSTAVO; DO AMARAL, CARITA LIBERATO; ROSA, ANNYLORY LIMA; ONGARO PINHEIRO, MARCELO HENRIQUE; DA COSTA, FERNANDO BATISTA. Vochysia tucanorum Mart.: an aluminum-accumulating species evidencing calcifuge behavior. PLANT AND SOIL, v. 419, n. 1-2, p. 377-389, . (14/26866-7, 13/21293-6, 10/51454-3)
PADILLA-GONZALEZ, GUILLERMO F.; DIAZGRANADOS, MAURICIO; DA COSTA, FERNANDO B.. Biogeography shaped the metabolome of the genus Espeletia: a phytochemical perspective on an Andean adaptive radiation. SCIENTIFIC REPORTS, v. 7, . (14/26866-7, 14/17702-0, 10/51454-3)
PADILLA-GONZALEZ, GUILLERMO F.; DIAZGRANADOS, MAURICIO; CCANA-CCAPATINTA, GARI; CASOTI, ROSANA; DA COSTA, FERNANDO B.. Caffeic acid derivatives and further compounds from Espeletia barclayana Cuatrec. (Asteraceae, Espeletiinae). Biochemical Systematics and Ecology, v. 70, p. 291-293, . (14/26866-7, 14/17702-0)
CHIBLI, LUCAS A.; SCHMIDT, THOMAS J.; CRISTINA NONATO, M.; CALIL, FELIPE A.; DA COSTA, FERNANDO B.. Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 157, p. 852-866, . (14/01443-6, 14/26866-7, 16/18579-3, 15/25099-5)
SOUZA, MARCELO CLARO; SCALON, MARINA CORREA; POSCHENRIEDER, CHARLOTTE; TOLRA, ROSER; VENANCIO, TIAGO; TEIXEIRA, SIMONE PADUA; DA COSTA, FERNANDO BATISTA. Mechanisms of storage and detoxification of Al in two tropical mistletoes. ENVIRONMENTAL AND EXPERIMENTAL BOTANY, v. 150, p. 37-45, . (14/26866-7, 13/21293-6, 10/51454-3)
DE SOUZA, MARCELO CLARO; ROSA, ANNYLORY LIMA; POSCHENRIEDER, CHARLOTTE; TOLRA, ROSER; DA COSTA, FERNANDO BATISTA. Fingerprinting metabolomics in tropical mistletoes: A case study with facultative aluminum-accumulating species. PHYTOCHEMISTRY LETTERS, v. 25, p. 90-94, . (14/26866-7, 13/21293-6, 10/51454-3)
PADILLA-GONZALEZ, GUILLERMO E.; DIAZGRANADOS, MAURICIO; DA COSTA, FERNANDO B.. Effect of the Andean Geography and Climate on the Specialized Metabolism of Its Vegetation: The Subtribe Espeletiinae (Asteraceae) as a Case Example. METABOLITES, v. 11, n. 4, . (16/21183-4, 14/17702-0, 14/26866-7, 10/51454-3)
PADILLA-GONZALEZ, GUILLERMO F.; FREY, MAXIMILIAN; GOMEZ-ZELEDON, JAVIER; DA COSTA, FERNANDO B.; SPRING, OTMAR. Metabolomic and gene expression approaches reveal the developmental and environmental regulation of the secondary metabolism of yacon (Smallanthus sonchifolius, Asteraceae). SCIENTIFIC REPORTS, v. 9, . (14/26866-7, 16/21183-4, 14/17702-0)
PLAZAS, ERIKA; CASOTI, ROSANA; AVILA MURILLO, MONICA; DA COSTA, FERNANDO BATISTA; ENRIQUE CUCA, LUIS. Metabolomic profiling of Zanthoxylum species: Identification of anti-cholinesterase alkaloids candidates. Phytochemistry, v. 168, . (14/26866-7)
CCANA-CCAPATINTA, V, GARI; FERREIRA, PAOLA L.; GROPPO, MILTON; DA COSTA, FERNANDO B.. Caffeic acid ester derivatives and flavonoids of genus Arnaldoa (Asteraceae, Barnadesioideae). Biochemical Systematics and Ecology, v. 86, . (16/06260-2, 14/26866-7, 14/16850-6)

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