Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis
A feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluati...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2017-07-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/22/7/1184 |
| _version_ | 1811287081228435456 |
|---|---|
| author | J. Fausto Rivero-Cruz Eduardo Rodríguez de San Miguel Sergio Robles-Obregón Circe C. Hernández-Espino Blanca E. Rivero-Cruz José Pedraza-Chaverri Nuria Esturau-Escofet |
| author_facet | J. Fausto Rivero-Cruz Eduardo Rodríguez de San Miguel Sergio Robles-Obregón Circe C. Hernández-Espino Blanca E. Rivero-Cruz José Pedraza-Chaverri Nuria Esturau-Escofet |
| author_sort | J. Fausto Rivero-Cruz |
| collection | DOAJ |
| description | A feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluation of their quality. The extracts have been evaluated by measuring phenolic and flavonoid contents; the antioxidant activity; and the antimicrobial activity. The obtained spectral data were submitted to multivariate calibration (partial least squares (PLS) and orthogonal partial least squares (OPLS)) to correlate the relative intensity and position of NMR resonance peaks with the metabolites contents and biological activities. The developed PLS and OPLS model were successfully applied to the determination of the target properties for proof of the concept. The OPLS observed vs. predicted properties plots indicate the absence of systematic errors with determination coefficients between the ranges 0.7207 to 0.9990. Up to 86.1% of explication of variation in the spectral data and 99.9% in the measured properties were attained with 88.6% of prediction capabilities in the best case (S. mutans activity) according to the cross-validation procedure. The figures of merit of the developed PLS and OPLS methods were evaluated and compared as well. |
| first_indexed | 2024-04-13T03:11:26Z |
| format | Article |
| id | doaj.art-c45760394e134c5796a5e7abdc61a55c |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-04-13T03:11:26Z |
| publishDate | 2017-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-c45760394e134c5796a5e7abdc61a55c2022-12-22T03:05:03ZengMDPI AGMolecules1420-30492017-07-01227118410.3390/molecules22071184molecules22071184Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data AnalysisJ. Fausto Rivero-Cruz0Eduardo Rodríguez de San Miguel1Sergio Robles-Obregón2Circe C. Hernández-Espino3Blanca E. Rivero-Cruz4José Pedraza-Chaverri5Nuria Esturau-Escofet6Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510 Cd. Mexico, MexicoA feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluation of their quality. The extracts have been evaluated by measuring phenolic and flavonoid contents; the antioxidant activity; and the antimicrobial activity. The obtained spectral data were submitted to multivariate calibration (partial least squares (PLS) and orthogonal partial least squares (OPLS)) to correlate the relative intensity and position of NMR resonance peaks with the metabolites contents and biological activities. The developed PLS and OPLS model were successfully applied to the determination of the target properties for proof of the concept. The OPLS observed vs. predicted properties plots indicate the absence of systematic errors with determination coefficients between the ranges 0.7207 to 0.9990. Up to 86.1% of explication of variation in the spectral data and 99.9% in the measured properties were attained with 88.6% of prediction capabilities in the best case (S. mutans activity) according to the cross-validation procedure. The figures of merit of the developed PLS and OPLS methods were evaluated and compared as well.https://www.mdpi.com/1420-3049/22/7/1184propolis extractproton nuclear magnetic resonancechemometricsantibacterialantioxidant capacitymultivariate statistical analysis |
| spellingShingle | J. Fausto Rivero-Cruz Eduardo Rodríguez de San Miguel Sergio Robles-Obregón Circe C. Hernández-Espino Blanca E. Rivero-Cruz José Pedraza-Chaverri Nuria Esturau-Escofet Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis Molecules propolis extract proton nuclear magnetic resonance chemometrics antibacterial antioxidant capacity multivariate statistical analysis |
| title | Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis |
| title_full | Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis |
| title_fullStr | Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis |
| title_full_unstemmed | Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis |
| title_short | Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis |
| title_sort | prediction of antimicrobial and antioxidant activities of mexican propolis by 1h nmr spectroscopy and chemometrics data analysis |
| topic | propolis extract proton nuclear magnetic resonance chemometrics antibacterial antioxidant capacity multivariate statistical analysis |
| url | https://www.mdpi.com/1420-3049/22/7/1184 |
| work_keys_str_mv | AT jfaustoriverocruz predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT eduardorodriguezdesanmiguel predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT sergioroblesobregon predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT circechernandezespino predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT blancaeriverocruz predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT josepedrazachaverri predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis AT nuriaesturauescofet predictionofantimicrobialandantioxidantactivitiesofmexicanpropolisby1hnmrspectroscopyandchemometricsdataanalysis |