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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".

Deadline for manuscript submissions: closed (20 May 2023) | Viewed by 6467

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Dr. Chao Wang

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Department of Food Science and Technology, Jinan University, Guangzhou 510632, China
Interests: food analysis; bioactive components; Q-TOF; tandem mass spectrometry; NMR
Special Issues, Collections and Topics in MDPI journals

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Dear Colleagues,

Humans are frequently exposed to various natural products (e.g., drugs, herbs, foods, microorganisms). Elucidation of their constituents in natural products and biological samples, and of their metabolic pathways would help to determine their biological activity, efficiency and safety. First, natural products could form pharmacologically inactive metabolites, reactive metabolites through bioactivation and active metabolites which might increase their biological activity. Second, pathway analysis of biological compounds from plants and foods will help in the breeding and management of plants, and in controlling food processing techniques to obtain the optimized levels of biological compounds for disease-prevention purposes.

Metabolomics is an area of investigation that measures changes in small molecules downstream of the genome and proteome, which captures the terminal alteration of endogenous metabolites. One of the most common platforms used for metabolomics is liquid chromatography-mass spectrometry (LC-MS). LC-MS has advantages including ease of sample preparation and high sensitivity, which make it the most widely used platform in metabolomics. In the past few years, metabolomics has been used to study natural product metabolic pathways as well as induced activity and toxicity.

The purpose of this Special Issue is to collect high-quality papers dealing with current developments and applications of LC-MS-based metabolomics in different areas. Topics of this Special Issue include a broad range including but not limited to the following: natural products, drugs, herbs, foods, plants, microorganisms, cell cultures and others.

Dr. Chao Wang
Guest Editor

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Keywords

mass spectrometry
metabolomics
molecular
bioactivity
toxicity

Published Papers (4 papers)

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Research

16 pages, 2063 KiB

Open AccessArticle

Simultaneous Determination of One-Carbon Folate Metabolites and One-Carbon-Related Amino Acids in Biological Samples Using a UHPLC–MS/MS Method

by Yi Ling, Mei Tan, Xiaoyun Wang, Ziyi Meng, Xiaodong Quan, Hosahalli Ramaswamy and Chao Wang

Int. J. Mol. Sci. 2024, 25(6), 3458; https://doi.org/10.3390/ijms25063458 - 19 Mar 2024

Viewed by 750

Abstract

One-carbon folate metabolites and one-carbon-related amino acids play an important role in human physiology, and their detection in biological samples is essential. However, poor stability as well as low concentrations and occurrence in different species in various biological samples make their quantification very challenging. The aim of this study was to develop a simple, fast, and sensitive ultra-high-performance liquid chromatography MS/MS (UHPLC–MS/MS) method for the simultaneous quantification of various one-carbon folate metabolites (folic acid (FA), tetrahydrofolic acid (THF), p-aminobenzoyl-L-glutamic acid (pABG), 5-formyltetrahydrofolic acid (5-CHOTHF), 5-methyltetrahydrofolic acid (5-CH₃THF), 10-formylfolic acid (10-CHOFA), 5,10-methenyl-5,6,7,8-tetrahydrofolic acid (5,10-CH⁺-THF), and 4-α-hydroxy-5-methyltetrahydrofolate (hmTHF)) and one-carbon-related amino acids (homocysteine (Hcy), methionine (Met), S-ade-L-homocysteine (SAH), and S-ade-L-methionine (SAM)). The method was standardized and validated by determining the selectivity, carryover, limits of detection, limits of quantitation, linearity, precision, accuracy, recovery, and matrix effects. The extraction methods were optimized with respect to several factors: protease–amylase treatment on embryos, deconjugation time, methanol precipitation, and proteins’ isoelectric point precipitation on the folate recovery. Ten one-carbon folate metabolites and four one-carbon-related amino acids were detected using the UHPLC–MS/MS technique in various biological samples. The measured values of folate in human plasma, serum, and whole blood (WB) lay within the concentration range for normal donors. The contents of each analyte in mouse plasma were as follows: pABG (864.0 nmol/L), 5-CH₃THF (202.2 nmol/L), hmTHF (122.2 nmol/L), Met (8.63 μmol/L), and SAH (0.06 μmol/L). The concentration of each analyte in mouse embryos were as follows: SAM (1.09 μg/g), SAH (0.13 μg/g), Met (16.5 μg/g), 5,10-CH⁺THF (74.3 ng/g), pABG (20.6 ng/g), and 5-CH₃THF (185.4 ng/g). A simple and rapid sample preparation and UHPLC–MS/MS method was developed and validated for the simultaneous determination of the one-carbon-related folate metabolites and one-carbon-related amino acids in different biological samples. Full article

(This article belongs to the Special Issue Liquid Chromatography-Mass Spectrometry in Metabolomics)

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16 pages, 4839 KiB

Open AccessArticle

A Proposed Methodology to Deal with the Impact of In Vitro Cellular Matrix on the Analytical Performances of a Targeted Metabolomic LC-HRMS Method

by Jérôme Guitton, Floriane Gavotto, Emeline Cros-Perrial, Lars Petter Jordheim and Christelle Machon

Int. J. Mol. Sci. 2023, 24(4), 3770; https://doi.org/10.3390/ijms24043770 - 13 Feb 2023

Viewed by 1375

Abstract

Performances of metabolomic methods have been widely studied on biological matrices such as serum, plasma, and urine; but much less on in vitro cell extracts. While the impact of cell culture and sample preparation on results are well-described, the specific effect of the in vitro cellular matrix on the analytical performance remains uncertain. The aim of the present work was to study the impact of this matrix on the analytical performance of an LC-HRMS metabolomic method. For this purpose, experiments were performed on total extracts from two cell lines (MDA-MB-231 and HepaRG) using different cell numbers. Matrix effects, carryover, linearity, and variability of the method were studied. Results showed that the performances of the method depend on the nature of the endogenous metabolite, the cell number, and the nature of the cell line. These three parameters should, therefore, be considered for the processing of experiments and the interpretation of results depending on whether the study focuses on a limited number of metabolites or aims to establish a metabolic signature. Full article

(This article belongs to the Special Issue Liquid Chromatography-Mass Spectrometry in Metabolomics)

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14 pages, 3208 KiB

Open AccessArticle

Cholesterol-Lowering Activity of Vitisin A Is Mediated by Inhibiting Cholesterol Biosynthesis and Enhancing LDL Uptake in HepG2 Cells

by Yangbing Yuan, Yuanqin Zhu, Yawen Li, Xusheng Li, Rui Jiao and Weibin Bai

Int. J. Mol. Sci. 2023, 24(4), 3301; https://doi.org/10.3390/ijms24043301 - 7 Feb 2023

Cited by 9 | Viewed by 2421

Abstract

Pyranoanthocyanins have been reported to possess better chemical stability and bioactivities than monomeric anthocyanins in some aspects. The hypocholesterolemic activity of pyranoanthocyanins is unclear. In view of this, this study was conducted to compare the cholesterol-lowering activities of Vitisin A with the anthocyanin counterpart Cyanidin-3-O-glucoside(C3G) in HepG2 cells and to investigate the interaction of Vitisin A with the expression of genes and proteins associated with cholesterol metabolism. HepG2 cells were incubated with 40 μM cholesterol and 4 μM 25-hydroxycholeterol with various concentrations of Vitisin A or C3G for 24 h. It was found that Vitisin A decreased the cholesterol levels at the concentrations of 100 μM and 200 μM with a dose–response relationship, while C3G exhibited no significant effect on cellular cholesterol. Furthermore, Vitisin A could down-regulate 3-hydroxy-3-methyl-glutaryl coenzyme A reductase (HMGCR) to inhibit cholesterol biosynthesis through a sterol regulatory element-binding protein 2 (SREBP2)-dependent mechanism, and up-regulate low-density lipoprotein receptor (LDLR) and blunt the secretion of proprotein convertase subtilisin/kexin type 9 (PCSK9) protein to promote intracellular LDL uptake without LDLR degradation. In conclusion, Vitisin A demonstrated hypocholesterolemic activity, by inhibiting cholesterol biosynthesis and enhancing LDL uptake in HepG2 cells. Full article

(This article belongs to the Special Issue Liquid Chromatography-Mass Spectrometry in Metabolomics)

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10 pages, 1681 KiB

Open AccessArticle

Application of Parallel Reaction Monitoring to the Development and Validation of a Quantitative Assay for ST-246 in Human Plasma

by Alexander A. Chernonosov, Galina A. Oleinik and Vladimir V. Koval

Int. J. Mol. Sci. 2022, 23(14), 8021; https://doi.org/10.3390/ijms23148021 - 21 Jul 2022

Cited by 1 | Viewed by 1282

Abstract

In this work, we developed and validated a robust and sensitive method of liquid chromatography with high-resolution mass spectrometry in parallel reaction monitoring (PRM) mode for ST-246 (tecovirimat) quantification in human blood plasma. The method was compared with the multiple reaction monitoring (MRM) technique and showed better selectivity and similar sensitivity in a wider concentration range (10–5000 ng/mL). Within this range, intra- and interday variability of precision and accuracy were within acceptable ranges in accordance with the European Medicines Agency guidelines, and recovery was 87.9–100.6%. Samples were stable at 4 °C within 48 h and at −20 °C up to 3 months. The recovery and matrix effects in the proposed HRMS method were about 5% higher than those reported for the MRM method, but the PRM method showed better accuracy with comparable precision. It was found that the ST-246 concentration shown by the PRM method is approximately 24% higher than the output of the MRM one. Nonetheless, the high selectivity with similar sensitivity, as compared with traditional MRM methods, makes the proposed approach attractive for research and clinical use. Full article

(This article belongs to the Special Issue Liquid Chromatography-Mass Spectrometry in Metabolomics)

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