Dataset Information

Differentiation of Lepidium meyenii (Maca) from Different Origins by Electrospray Ionization Mass Spectrometry with Principal Component Analysis.

ABSTRACT: In this paper, we report a high-speed, high-sensitivity, and economic method to authenticate Maca. After being extracted by ethanol, nutritional components of a dozen kinds of Maca were detected by electrospray ionization mass spectrometry. Combined with principal component analysis (PCA), these samples can be rapidly differentiated after selecting the origins and principal components in the projection of components 1 and 2. The result suggests that sample 2 from Lijiang gets the highest comprehensive score among the samples and sample 1 from Huize gets the lowest comprehensive score among the samples in positive-ion mass spectra. However, sample 2 from Peru gets the highest comprehensive score among the samples and sample 3 from Lijiang gets the lowest comprehensive score among the samples in negative-ion mass spectra. Compared with the PCA results, the data of negative-ion mass spectra can better differentiate these samples than those of positive-ion mass spectra. This method has the advantages of easy operation and high efficiency, which make it a differential tool in the fields of food safety, medicinal chemistry, and materials science.

SUBMITTER: Yang S

PROVIDER: S-EPMC6787903 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Differentiation of <i>Lepidium meyenii</i> (Maca) from Different Origins by Electrospray Ionization Mass Spectrometry with Principal Component Analysis.

Yang Sihou S Sun Xiaochun X Gao Yumei Y Chen Rui R

ACS omega 20190927 15

In this paper, we report a high-speed, high-sensitivity, and economic method to authenticate Maca. After being extracted by ethanol, nutritional components of a dozen kinds of Maca were detected by electrospray ionization mass spectrometry. Combined with principal component analysis (PCA), these samples can be rapidly differentiated after selecting the origins and principal components in the projection of components 1 and 2. The result suggests that sample 2 from Lijiang gets the highest compreh ...[more]

PMID: 31616827

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Project description:Lepidium meyenii or Maca is widely cultivated as a health care food supplement due to its nutritional and medicinal properties. Although there are a few in-depth studies evaluating Maca antihypertensive effects, the correlations between the chemical constituents and bioactivity of the plant have not been studied before. Thus, the roots were extracted using different solvents (aqueous, methanol, 50% methanol, and methylene chloride) and investigated for their antihypertensive and antioxidant activities through several in vitro assays. The methanolic extract exhibited the best renin and angiotensin converting enzyme (ACE) inhibitory activities with IC50 values of 24.79 ± 1.3 ng/mL and 22.02 ± 1.1 ng/mL, respectively, along with the highest antioxidant activity. In total, 120 metabolites from different classes, e.g., alkylamides, alkaloids, glucosinolates, organic acids, and hydantoin derivatives, were identified in the methanolic extract using ultrahigh-performance liquid chromatography/high-resolution mass spectrometry (UPLC/HRMS). Molecular docking simulations were used to investigate the potential binding modes and the intermolecular interactions of the identified compounds with ACE and renin active sites. Glucotropaeolin, β-carboline alkaloids, succinic acid, and 2,4-dihydroxy-3,5-cyclopentyl dienoic acid showed the highest affinity to target the ACE with high docking scores (S ranging from -35.32 to -22.51 kcal mol-1) compared to lisinopril (S = -36.64 kcal mol-1). Interestingly, macamides displayed the greatest binding affinity to the active site of renin with docking scores (S ranging from -22.47 to -28.25 kcal mol-1). Further, β-carbolines achieved docking scores comparable to that of the native ligand (S ranging from -13.50 to -20.06 kcal mol-1). Molecular dynamics simulations and MMPBSA were also carried out and confirmed the docking results. Additionally, the computational ADMET study predicted that the compounds attaining promising docking results had proper pharmacokinetics, drug-likeness characteristics, and safe toxicological profiles. Ultimately, our findings revealed that Maca roots could be considered a promising candidate as an antihypertensive drug.

Dataset Information

Differentiation of Lepidium meyenii (Maca) from Different Origins by Electrospray Ionization Mass Spectrometry with Principal Component Analysis.

Publications

Differentiation of <i>Lepidium meyenii</i> (Maca) from Different Origins by Electrospray Ionization Mass Spectrometry with Principal Component Analysis.

Similar Datasets

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