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A Metabolomic Approach to Target Compounds from the Asteraceae Family for Dual COX and LOX Inhibition.

Chagas-Paula DA, Zhang T, Da Costa FB, Edrada-Ebel R - Metabolites (2015)

Bottom Line: The O2PLS-DA results exhibited good validation values (cross-validation = Q2 > 0.7 and external validation = P2 > 0.6) with 0% of false positive predictions.The metabolomic approach determined biomarkers for the required biological activity and detected active compounds in the extracts displaying unique mechanisms of action.In addition, the PCA data also gave insights on the chemotaxonomy of the family Asteraceae across its diverse range of genera and tribes.

View Article: PubMed Central - PubMed

Affiliation: University of Strathclyde, the John Arbuthnott Building, 161 Cathedral Street, Glasgow G4 0RE, UK. febcosta@fcfrp.usp.br.

ABSTRACT
The application of metabolomics in phytochemical analysis is an innovative strategy for targeting active compounds from a complex plant extract. Species of the Asteraceae family are well-known to exhibit potent anti-inflammatory (AI) activity. Dual inhibition of the enzymes COX-1 and 5-LOX is essential for the treatment of several inflammatory diseases, but there is not much investigation reported in the literature for natural products. In this study, 57 leaf extracts (EtOH-H2O 7:3, v/v) from different genera and species of the Asteraceae family were tested against COX-1 and 5-LOX while HPLC-ESI-HRMS analysis of the extracts indicated high diversity in their chemical compositions. Using O2PLS-DA (R2 > 0.92; VIP > 1 and positive Y-correlation values), dual inhibition potential of low-abundance metabolites was determined. The O2PLS-DA results exhibited good validation values (cross-validation = Q2 > 0.7 and external validation = P2 > 0.6) with 0% of false positive predictions. The metabolomic approach determined biomarkers for the required biological activity and detected active compounds in the extracts displaying unique mechanisms of action. In addition, the PCA data also gave insights on the chemotaxonomy of the family Asteraceae across its diverse range of genera and tribes.

No MeSH data available.


Related in: MedlinePlus

Venn diagram showing the diversity of signals detected in HPLC-ESI-switch mode-HRMS.
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metabolites-05-00404-f001: Venn diagram showing the diversity of signals detected in HPLC-ESI-switch mode-HRMS.

Mentions: The highly diverse chemical profiles of these extracts were managed through suitable data treatment with metabolomics softwares MZmine and SIEVE® before the data was subjected to multivariate statistical analysis [67]. The metabolites’ variability in their physical properties was taken into consideration. These include differences in the capability of the metabolites to ionize either in the positive or negative modes or in both modes as well as their maximum absorbance at different UV wavelengths. Detection of as much metabolites as possible was accomplished both by switch mode-HRMS and UV through a photodiode array (PDA) detector to cover a wavelength range between 220 to 400 nm. Thus, utilizing MS and UV as parallel detectors was important to discern the diversity of the secondary metabolites, as one technique complemented the other. The Venn diagram showed that 87% of the compounds were detected in negative mode and 13% of the compounds were detected in positive mode while only 1% was detected in both modes (Figure 1). The pool of information which consisted of the retention times, UV, and m/z data was important in the dereplication process (Figure S2 and Table 2). Additionally, the chemical profiles through HPLC-UV-ESI-MS of several of the studied species were revealed for the first time (as exemplified in Table 2) and can be useful for future studies.


A Metabolomic Approach to Target Compounds from the Asteraceae Family for Dual COX and LOX Inhibition.

Chagas-Paula DA, Zhang T, Da Costa FB, Edrada-Ebel R - Metabolites (2015)

Venn diagram showing the diversity of signals detected in HPLC-ESI-switch mode-HRMS.
© Copyright Policy
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4588803&req=5

metabolites-05-00404-f001: Venn diagram showing the diversity of signals detected in HPLC-ESI-switch mode-HRMS.
Mentions: The highly diverse chemical profiles of these extracts were managed through suitable data treatment with metabolomics softwares MZmine and SIEVE® before the data was subjected to multivariate statistical analysis [67]. The metabolites’ variability in their physical properties was taken into consideration. These include differences in the capability of the metabolites to ionize either in the positive or negative modes or in both modes as well as their maximum absorbance at different UV wavelengths. Detection of as much metabolites as possible was accomplished both by switch mode-HRMS and UV through a photodiode array (PDA) detector to cover a wavelength range between 220 to 400 nm. Thus, utilizing MS and UV as parallel detectors was important to discern the diversity of the secondary metabolites, as one technique complemented the other. The Venn diagram showed that 87% of the compounds were detected in negative mode and 13% of the compounds were detected in positive mode while only 1% was detected in both modes (Figure 1). The pool of information which consisted of the retention times, UV, and m/z data was important in the dereplication process (Figure S2 and Table 2). Additionally, the chemical profiles through HPLC-UV-ESI-MS of several of the studied species were revealed for the first time (as exemplified in Table 2) and can be useful for future studies.

Bottom Line: The O2PLS-DA results exhibited good validation values (cross-validation = Q2 > 0.7 and external validation = P2 > 0.6) with 0% of false positive predictions.The metabolomic approach determined biomarkers for the required biological activity and detected active compounds in the extracts displaying unique mechanisms of action.In addition, the PCA data also gave insights on the chemotaxonomy of the family Asteraceae across its diverse range of genera and tribes.

View Article: PubMed Central - PubMed

Affiliation: University of Strathclyde, the John Arbuthnott Building, 161 Cathedral Street, Glasgow G4 0RE, UK. febcosta@fcfrp.usp.br.

ABSTRACT
The application of metabolomics in phytochemical analysis is an innovative strategy for targeting active compounds from a complex plant extract. Species of the Asteraceae family are well-known to exhibit potent anti-inflammatory (AI) activity. Dual inhibition of the enzymes COX-1 and 5-LOX is essential for the treatment of several inflammatory diseases, but there is not much investigation reported in the literature for natural products. In this study, 57 leaf extracts (EtOH-H2O 7:3, v/v) from different genera and species of the Asteraceae family were tested against COX-1 and 5-LOX while HPLC-ESI-HRMS analysis of the extracts indicated high diversity in their chemical compositions. Using O2PLS-DA (R2 > 0.92; VIP > 1 and positive Y-correlation values), dual inhibition potential of low-abundance metabolites was determined. The O2PLS-DA results exhibited good validation values (cross-validation = Q2 > 0.7 and external validation = P2 > 0.6) with 0% of false positive predictions. The metabolomic approach determined biomarkers for the required biological activity and detected active compounds in the extracts displaying unique mechanisms of action. In addition, the PCA data also gave insights on the chemotaxonomy of the family Asteraceae across its diverse range of genera and tribes.

No MeSH data available.


Related in: MedlinePlus