title: Chemometrics-enhanced high performance liquid chromatography-ultraviolet detection of bioactive metabolites from phytochemically unknown plants.
abstract: This work describes the use of Colubrina greggii as a model to investigate the use of chemometric analysis combined with data from a leishmanicidal bioassay, using Principal Component Analysis (PCA) and Orthogonal Projections to Latent Structures (O-PLS), to detect biologically active natural products in crude extracts from plants having little or no phytochemical information. A first analysis of the HPLC-UV profiles of the extract and its semi-purified fractions using both Principal Component Analysis (PCA) and Orthogonal Partial Least Squares (O-PLS) indicated that the components at tR 48.2, 48.7, 51.8min correlated with the variation in bioactivity. However, a further O-PLS analysis of the HPLC-UV profiles of fractions obtained through a final semi-preparative HPLC purification showed two components at tR 48.7 and 49.5min which correlated with the variation of the bioactivity in a high performance predictive model, with high determination coefficient, high correlation coefficient values (R(2) and Q(2)=0.99) and a low root mean square error (RMSE=0.018). This study demonstrates that the association of chemometric analysis with bioassay results can be an excellent strategy for the detection and isolation of bioactive metabolites from phytochemically unknown plant crude extracts.
authors.affiliation: Unidad de Biotecnología, Centro de Investigación Científica de Yucatán, Calle 43 N. 130, Col. Chuburná, CP 97200 Mérida, Yucatán, Mexico.
authors.forename: Radamés
authors.initials: R
authors.lastname: Alvarez-Zapata
authors.affiliation: Unidad de Servicios de Apoyo en Resolución Analítica, Universidad Veracruzana, Av. Dr. Luis Castelazo Ayala S/N, Col. Industrial Ánimas, CP 91190 Xalapa, Veracruz, Mexico.
authors.forename: Alberto
authors.initials: A
authors.lastname: Sánchez-Medina
authors.affiliation: Departamento de Microbiología Ambiental y Biotecnología, Universidad Autónoma de Campeche, Av. Agustín Melgar S/N, Col. Buenavista, CP 24039 Campeche, Campeche, México.
authors.forename: Manuel
authors.initials: M
authors.lastname: Chan-Bacab
authors.affiliation: Unidad de Biotecnología, Centro de Investigación Científica de Yucatán, Calle 43 N. 130, Col. Chuburná, CP 97200 Mérida, Yucatán, Mexico.
authors.forename: Karlina
authors.initials: K
authors.lastname: García-Sosa
authors.affiliation: Unidad de Biotecnología, Centro de Investigación Científica de Yucatán, Calle 43 N. 130, Col. Chuburná, CP 97200 Mérida, Yucatán, Mexico.
authors.forename: Fabiola
authors.initials: F
authors.lastname: Escalante-Erosa
authors.affiliation: Unidad de Servicios de Apoyo en Resolución Analítica, Universidad Veracruzana, Av. Dr. Luis Castelazo Ayala S/N, Col. Industrial Ánimas, CP 91190 Xalapa, Veracruz, Mexico.
authors.forename: Rosa Virginia
authors.initials: RV
authors.lastname: García-Rodríguez
authors.affiliation: Unidad de Biotecnología, Centro de Investigación Científica de Yucatán, Calle 43 N. 130, Col. Chuburná, CP 97200 Mérida, Yucatán, Mexico. Electronic address: lmanuel@cicy.mx.
authors.forename: Luis Manuel
authors.initials: LM
authors.lastname: Peña-Rodríguez
mesh_terms: D000977:Antiparasitic Agents / Q000302:isolation & purification / Q000378:metabolism / Q000494:pharmacology; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D031953:Colubrina / Q000737:chemistry / Q000378:metabolism; D045424:Complex Mixtures; D016018:Least-Squares Analysis; D007894:Leishmania mexicana / Q000187:drug effects; D064209:Phytochemicals / Q000302:isolation & purification / Q000378:metabolism* / Q000494:pharmacology; D010936:Plant Extracts / Q000378:metabolism*; D010946:Plants, Medicinal; D025341:Principal Component Analysis; D014466:Ultraviolet Rays
chemical_list: D000977:Antiparasitic Agents; D045424:Complex Mixtures; D064209:Phytochemicals; D010936:Plant Extracts
keywords: Bioactive metabolites; Chemometrics; Chromatographic profiles; Colubrina greggii var. yucatanensis; Leishmanicidal activity; Rhamnaceae