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Special Issue "Advanced Mass Spectrometry in Vegetable, Animal, and Human Qualitative and Quantitative Metabolomics"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (30 April 2019)

Special Issue Editors

Guest Editor
Prof. Dr. Carlo Siciliano

Department of Pharmacy, Health and Nutritional Sciences, University of Calabria, I-87036 Arcavacata di Rende, Italy
Website | E-Mail
Interests: high-resolution instrumental analysis of complex vegetable and animal matrices; synthesis of biomolecules and their analogues; amino acid and peptide chemistry; modification of natural amino acids; chiral templates; design and synthesis of protease inhibitors
Guest Editor
Prof. Dr. Anna Napoli

Department of Chemistry and Chemical Technologies – Cubo 12/D – University of Calabria, I-87036 Arcavacata di Rende, Italy
Website | E-Mail
Interests: mass spectrometry; high-resolution MS determination of chemical structures of synthetic and natural compounds; MALDI-MS-based metabolomics; profiling and fingerprinting of natural matrices that have vegetable and animal origins; lipidomics; food control; analysis of allergens in foods; post-mortem analysis of forensic samples

Special Issue Information

Dear Colleagues,

Metabolomics is one of the newest omics technologies concerned with the identification and quantification of small molecules in a high-throughput manner. This research field has experienced exponential growth in the last decade, driven by a plethora of applications in many areas of life sciences.

Mass spectrometry is one of the most important analytical avenues for the analysis of metabolic species in complex biological matrices. The dominant role of MS-based methods in qualitative and quantitative metabolomics is fully justified by their higher sensitivity and fast data acquisition. Today, mass spectrometry is largely used to develop selective, simple, fast, and robust experimental methods to diagnose and manage numerous and widespread human diseases, in combination with nuclear magnetic resonance and chromatography, software, and databases. Consequently, mass spectrometry offers also an avenue to a range of global and targeted quantitative approaches that are now widespread and routine to provide reliable data. Powerful isotope labelling and tracing methods have become very popular.

The present Special Issue presents an overview of the most recent innovations, acquisitions, original applications, and findings of the desorption/ionization techniques Matrix-Assisted and Matrix-Free Laser Desorption/Ionization, Direct Infusion, Ambient Ionization, and Imaging Mass Spectrometry, which are challenging techniques used to directly obtain metabolite profiling or fingerprinting of vegetable, animal, and human matrices. Studies that aim to discover and identify new and unknown metabolite biomarkers that play important roles in unexplored metabolic pathways, as well as their validation, will be welcome. New MS-based methods for metabolomics analysis in foods analysis and control will constitute another part of the Special Issue; furthermore, researchers interested in the use of advanced and sophisticated MS techniques to resolve very specific problems in forensic sciences arising from post-mortem samples shall find this volume a valuable editorial tool for the publication of their results.

Prof. Dr. Carlo Siciliano
Prof. Dr. Anna Napoli
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • mass spectrometry
  • Matrix Assisted Laser Desorption Ionization (MALDI)
  • qualitative and quantitative metabolomics
  • profiling and fingerprinting of complex natural matrices
  • vegetable matrices
  • animal matrices
  • human matrices
  • food analysis and control
  • post-mortem forensic analysis

Published Papers (4 papers)

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Research

Open AccessArticle
Dissipation Dynamics and Dietary Risk Assessment of Kresoxim-Methyl Residue in Rice
Molecules 2019, 24(4), 692; https://doi.org/10.3390/molecules24040692
Received: 23 December 2018 / Revised: 4 February 2019 / Accepted: 13 February 2019 / Published: 15 February 2019
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Abstract
Kresoxim-methyl is a high-efficiency and broad-spectrum fungicide used for the control of rice fungal diseases; however, its residues after application potentially threaten human health. Investigations on the dissipation of kresoxim-methyl residue in rice field systems and dietary risk assessment of kresoxim-methyl in humans [...] Read more.
Kresoxim-methyl is a high-efficiency and broad-spectrum fungicide used for the control of rice fungal diseases; however, its residues after application potentially threaten human health. Investigations on the dissipation of kresoxim-methyl residue in rice field systems and dietary risk assessment of kresoxim-methyl in humans are limited. The present study employed the QuEChERS-GC-MS/MS method for residue analysis of kresoxim-methyl in rice plants, brown rice, and rice husks. The samples were extracted with acetonitrile and purified by PSA, C18 column, and GCB. The average recovery of the spiked target compounds in the three matrices was between 80.5% and 99.3%, and the RSD was between 2.1% and 7.1%. The accuracy and precision of the method is in accordance with the requirements of residue analysis methods. Dissipation dynamic testing of kresoxim-methyl in rice plants indicated a half-life within the range of 1.8–6.0 days, and a rapid dissipation rate was detected. Dietary intake risk assessment showed that the national estimated daily intake (NEDI) of kresoxim-methyl in various Chinese subpopulations was 0.022–0.054 μg/(kg bw·days), and the risk quotient (RQ) was 0.0000055–0.00014%. These findings indicate that the risk for chronic dietary intake of kresoxim-methyl in brown rice is relatively low. The present study provides information and theoretical basis for guiding the scientific use of kresoxim-methyl in rice fields and evaluating its dietary risk in brown rice. Full article
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Open AccessArticle
A Microbial Transformation Model for Simulating Mammal Metabolism of Artemisinin
Molecules 2019, 24(2), 315; https://doi.org/10.3390/molecules24020315
Received: 4 December 2018 / Revised: 3 January 2019 / Accepted: 8 January 2019 / Published: 16 January 2019
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Abstract
Artemisinin (ART) is a highly effective antimalarial agent isolated from the traditional Chinese herb Qinghao. Metabolism of ART and its derivatives in the body is one of the most pressing issues for pharmaceutical scientists. Herein, an efficient in vitro microorganism model for simulation [...] Read more.
Artemisinin (ART) is a highly effective antimalarial agent isolated from the traditional Chinese herb Qinghao. Metabolism of ART and its derivatives in the body is one of the most pressing issues for pharmaceutical scientists. Herein, an efficient in vitro microorganism model for simulation of metabolism of ART in vivo was developed employing Cunninghamella elegans. Metabolites in the microbial transformation system and plasma of mice pre-administrated ART orally were analyzed by ultra-performance liquid chromatography (UPLC)-electrospray ionization (ESI)-quadrupole time-of-flight (Q-TOF)-mass spectrometry (MSE) combined with UNIFI software. Thirty-two metabolites were identified in vitro and 23 were identified in vivo. After comparison, 16 products were found to be common to both models including monohydroxylated ART, dihydroxylated ART, deoxyartemisinin, hydroxylated deoxyartemisinin, hydroxylated dihydroartemisinin (DHA), and hydroxylated deoxy-DHA. These results revealed that C. elegans CICC 40250 functioned as an appropriate model to mimic ART metabolism in vivo. Moreover, an overall description of metabolites of ART from C. elegans CICC 40250 has been provided. Notably, DHA was detected and identified as a metabolite of ART in mouse plasma for the first time. Full article
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Graphical abstract

Open AccessArticle
Characterization and Quantification of Polyphenols and Triterpenoids in Thinned Young Fruits of Ten Pear Varieties by UPLC-Q TRAP-MS/MS
Molecules 2019, 24(1), 159; https://doi.org/10.3390/molecules24010159
Received: 22 November 2018 / Revised: 28 December 2018 / Accepted: 28 December 2018 / Published: 3 January 2019
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Abstract
Large quantities of thinned young pears, a natural source of bioactive compounds, are abandoned as agricultural by-products in many orchards. Hence, ten thinned young pear varieties were systematically investigated in terms of their chemical composition and antioxidant potential. Through ultra-performance liquid chromatography coupled [...] Read more.
Large quantities of thinned young pears, a natural source of bioactive compounds, are abandoned as agricultural by-products in many orchards. Hence, ten thinned young pear varieties were systematically investigated in terms of their chemical composition and antioxidant potential. Through ultra-performance liquid chromatography coupled with electrospray ionization triple quadrupole mass spectrometry (UPLC-Q TRAP-MS/MS), 102 polyphenols and 16 triterpenoids were identified and individually quantified within a short time using multiple reaction monitoring (MRM). Subsequently, the antioxidant capacities of these pears were determined with DPPH assays, and the correlation between total antioxidant activity and each component was analyzed. The results indicated that the bioactive compound content and antioxidant capacity in thinned pears were considerably high. Regarding chemical composition, chlorogenic acid, quinic acid and arbutin were the primary polyphenols and ursolic acid was the predominant triterpenoid, whereas 27 polyphenolic compounds, especially chlorogenic acid and most of the flavan-3-ols, were the main antioxidants in young pears. These findings should provide a scientific basis for the further use of pear fruit by-products. Full article
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Graphical abstract

Open AccessArticle
Identification and Pharmacokinetic Studies on Complanatuside and Its Major Metabolites in Rats by UHPLC-Q-TOF-MS/MS and LC-MS/MS
Received: 10 December 2018 / Revised: 20 December 2018 / Accepted: 23 December 2018 / Published: 25 December 2018
Cited by 1 | PDF Full-text (4739 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The metabolic and pharmacokinetic studies on complanatuside, a quality marker of a Chinese materia medicatonic, Semen Astragali Complanati, were carried out. The UHPLC-Q-TOF/MS (ultra-high performance liquid chromatography coupled with electrospray ionization tandem quadrupole-time-of-flight mass spectrometry) method was applied to identify the metabolites [...] Read more.
The metabolic and pharmacokinetic studies on complanatuside, a quality marker of a Chinese materia medicatonic, Semen Astragali Complanati, were carried out. The UHPLC-Q-TOF/MS (ultra-high performance liquid chromatography coupled with electrospray ionization tandem quadrupole-time-of-flight mass spectrometry) method was applied to identify the metabolites of complanatuside in rat plasma, bile, stool, and urine after oral administration at the dosage of 72 mg/kg. Up to 34 metabolites (parent, 2 metabolites of the parent drug, and 31 metabolites of the degradation products) were observed, including processes of demethylation, hydroxylation, glucuronidation, sulfonation, and dehydration. The results indicated glucuronidation and sulfonation as major metabolic pathways of complanatuside in vivo. Meanwhile, a HPLC-MS method to quantify complanatuside and its two major metabolites—rhamnocitrin 3-O-β-glc and rhamnocitrin—in rat plasma for the pharmacokinetic analysis was developed and validated. The Tmax (time to reach the maximum drug concentration) of the above three compounds were 1 h, 3 h, and 5.3 h, respectively, while the Cmax (maximum plasma concentrations)were 119.15 ng/mL, 111.64 ng/mL, and 1122.18 ng/mL, and AUC(0-t) (area under the plasma concentration-time curve) was 143.52 µg/L·h, 381.73 µg/L·h, and 6540.14 µg/L·h, accordingly. The pharmacokinetic characteristics of complanatuside and its two metabolites suggested that complanatuside rapidly metabolized in vivo, while its metabolites—rhamnocitrin—was the main existent form in rat plasma after oral administration. The results of intracorporal processes, existing forms, and pharmacokinetic characteristics of complanatuside in rats supported its low bioavailability. Full article
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Graphical abstract

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