Bioactive Substances, Pharmacognosy and Metabolomics

Topic Information

Dear Colleagues,

Plants contain thousands of metabolites that vary greatly among species. Despite the massive development of metabolomics, the vast majority of metabolites remain structurally unknown, with great potential for further research. In the current state of the art, it is not possible to perform large-scale structural identification of compounds in complex matrices. Therefore, procedures relying on compound isolation and/or chemical synthesis are usually necessary when identifying an unknown compound. As an example, bioassay-guided fractionation is a traditional approach for isolation and identification of active compounds. In addition, current metabolomic methods, e.g., LC-MS, allow preliminary annotation of hundreds of metabolites in plant extracts based on recorded mass spectra. Such information can further be used for synthesis of proposed compounds, structure confirmation and biochemical characterization. 

This collection covers all aspects of the discovery of unknown plant metabolites, including their preliminary annotation, identification of chemical structure, function and biological activity related to either human or plant physiology. The assignment of biological activity or physiological function to known metabolites is also covered by this collection. The studied horticultural crops are fruits, vegetables, medicinal, aromatic and ornamental plants; however, model plants, such as Arabidopsis, can be included to support the proposed hypothesis. The applied methods may include, but are not limited to, the following: non-targeted or targeted metabolomic approaches, cellular assays, phenotypic analysis and/or biochemical methods.

Dr. Jiri Gruz
Dr. Lucie Rarova
Topic Editors

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Antioxidants antioxidants	7.0	8.8	2012	13.9 Days	CHF 2900
Applied Biosciences applbiosci	-	-	2022	37.7 Days	CHF 1000
Biomolecules biomolecules	5.5	8.3	2011	16.9 Days	CHF 2700
Horticulturae horticulturae	3.1	2.4	2015	14.7 Days	CHF 2200
Molecules molecules	4.6	6.7	1996	14.6 Days	CHF 2700
Pharmacy pharmacy	2.2	-	2013	24.6 Days	CHF 1800
Plants plants	4.5	5.4	2012	15.3 Days	CHF 2700

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Published Papers (9 papers)

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All Antioxidants Applied Biosciences Biomolecules Horticulturae Molecules Pharmacy Plants

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22 pages, 2614 KiB  

Open AccessArticle

Phytochemical, Pharmacological, and Molecular Docking Study of Dry Extracts of Matricaria discoidea DC. with Analgesic and Soporific Activities

by Janne Sepp, Oleh Koshovyi, Valdas Jakštas, Vaidotas Žvikas, Iryna Botsula, Igor Kireyev, Hanna Severina, Oleksandr Kukhtenko, Kaisa Põhako-Palu, Karin Kogermann, Jyrki Heinämäki and Ain Raal

Biomolecules 2024, 14(3), 361; https://doi.org/10.3390/biom14030361 - 18 Mar 2024

Viewed by 972

Abstract

Pineapple weed (Matricaria discoidea DC.) is a widespread plant in Europe and North America. In ethnomedicine, it is well-known for its anti-inflammatory and spasmolytic activities. The aim of this research was to develop novel methods of M. discoidea processing to obtain essential oil [...] Read more.

Pineapple weed (Matricaria discoidea DC.) is a widespread plant in Europe and North America. In ethnomedicine, it is well-known for its anti-inflammatory and spasmolytic activities. The aim of this research was to develop novel methods of M. discoidea processing to obtain essential oil and dry extracts and to investigate their phytochemical compositions. Moreover, the molecular docking of the main substances and the in vivo studies on their soporific and analgesic activities were conducted. The essential oil and two dry extracts from M. discoidea were prepared. A total of 16 phenolic compounds (seven flavonoids, seven hydroxycinnamic acids, and two phenolic acids) in the dry extracts were identified by means of UPLC-MS/MS. In the essential oil, nine main terpenoids were identified by gas chromatography (GC). It was shown that phenolic extraction from the herb was successful when using 70% ethanol in a triple extraction method and at a ratio of 1:14–1:16. The in vivo studies with rodents demonstrated the analgesic activity of the M. discoidea extracts and improvements in the sleep of animals. The dry extracts of M. discoidea did not show any toxicity. The molecular docking analysis showed a high probability of COX-1,2 inhibition and NMDA receptor antagonism by the extracts. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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21 pages, 1722 KiB  

Open AccessArticle

Comparative Pharmacokinetics Research of 13 Bioactive Components of Jieyu Pills in Control and Attention Deficit Hyperactivity Disorder Model Rats Based on UPLC-Orbitrap Fusion MS

by Xuefang Liu, Yan Wan, Shuding Sun, Ting Wang, Ting Li, Qi Sun, Weiwei Zhang, Di Zhao, Yange Tian and Suxiang Feng

Molecules 2024, 29(6), 1230; https://doi.org/10.3390/molecules29061230 - 10 Mar 2024

Viewed by 737

Abstract

Jieyu Pills (JYPs), a Chinese medicine consisting of 10 herbal elements, have displayed promising clinical effectiveness and low by-effects in the treatment of depression. Prior investigations mostly focused on elucidating the mechanism and therapeutic efficacy of JYPs. In our earlier study, we provided [...] Read more.

Jieyu Pills (JYPs), a Chinese medicine consisting of 10 herbal elements, have displayed promising clinical effectiveness and low by-effects in the treatment of depression. Prior investigations mostly focused on elucidating the mechanism and therapeutic efficacy of JYPs. In our earlier study, we provided an analysis of the chemical composition, serum pharmacochemistry, and concentrations of the main bioactive chemicals found in JYPs. However, our precise understanding of the pharmacokinetics and metabolism remained vague. This study involved a comprehensive and meticulous examination of the pharmacokinetics of 13 bioactive compounds in JYPs. Using UPLC-Orbitrap Fusion MS, we analyzed the metabolic characteristics and established the pharmacokinetic parameters in both control rats and model rats with attention deficit hyperactivity disorder (ADHD) following oral administration of the drug. Before analysis, plasma samples that were collected at different time intervals after the administration underwent methanol pre-treatment with Puerarin used as the internal standard (IS) solution. Subsequently, the sample was chromatographed on a C18 column employing gradient elution. The mobile phase consisted of methanol solution containing 0.1% formic acid in water. The electrospray ionization source (ESI) was utilized for ionization, whereas the scanning mode employed was selected ion monitoring (SIM). The UPLC-Orbitrap Fusion MS method was subjected to a comprehensive validation process to assess its performance. The method demonstrated excellent linearity (r ≥ 0.9944), precise measurements (RSD < 8.78%), accurate results (RE: −7.88% to 8.98%), and appropriate extraction recoveries (87.83–102.23%). Additionally, the method exhibited minimal matrix effects (87.58–101.08%) and satisfactory stability (RSD: 1.52–12.42%). These results demonstrated adherence to the criteria for evaluating and determining biological material. The 13 bioactive compounds exhibited unique pharmacokinetic patterns in vivo. In control rats, all bioactive compounds except Ferulic acid exhibited linear pharmacokinetics within the dose ranges. In the ADHD model, the absorption rate and amount of most of the components were both observed to have increased. Essentially, this work is an important reference for examining the metabolism of JYPs and providing guidelines for clinical therapy. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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19 pages, 4488 KiB  

Open AccessArticle

Comprehensive Analysis of 11 Species of Euodia (Rutaceae) by Untargeted LC-IT-TOF/MS Metabolomics and In Vitro Functional Methods

by Xuhong Yong, Bi Wang, Mengdi Wang, Hui Lyu, Min Yin, Tong Jin, Xu Feng, Yu Shan, Yan Liang and Qizhi Wang

Molecules 2024, 29(5), 1059; https://doi.org/10.3390/molecules29051059 - 28 Feb 2024

Viewed by 655

Abstract

The Euodia genus comprises numerous untapped medicinal plants that warrant thorough evaluation for their potential as valuable natural sources of herbal medicine or food flavorings. In this study, untargeted metabolomics and in vitro functional methods were employed to analyze fruit extracts from 11 [...] Read more.

The Euodia genus comprises numerous untapped medicinal plants that warrant thorough evaluation for their potential as valuable natural sources of herbal medicine or food flavorings. In this study, untargeted metabolomics and in vitro functional methods were employed to analyze fruit extracts from 11 significant species of the Euodia genus. An investigation of the distribution of metabolites (quinolone and indole quinazoline alkaloids) in these species indicated that E. rutaecarpa (Euodia rutaecarpa) was the most widely distributed species, followed by E. compacta (Euodia compacta), E. glabrifolia (Euodia glabrifolia), E. austrosinensis (Euodia austrosinensis), and E. fargesii (Euodia fargesii). There have been reports on the close correlation between indole quinazoline alkaloids and their anti-tumor activity, especially in E. rutaecarpa fruits which exhibit effectiveness against various types of cancer, such as SGC-7901, Hela, A549, and other cancer cell lines. Additionally, the E. rutaecarpa plant contains indole quinazoline alkaloids, which possess remarkable antibacterial properties. Our results offer novel insights into the utilization of Euodia resources in the pharmaceutical industry. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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15 pages, 4483 KiB  

Open AccessArticle

Analysis of Floral Fragrance Components in Different Parts of Iris typhifolia

by Keyu Cai, Kexin Tian, Zhengjie Ban, Haowen Xu, Wenxu Jia, Ying Zhu and Hongwu Chen

Horticulturae 2023, 9(12), 1268; https://doi.org/10.3390/horticulturae9121268 - 26 Nov 2023

Cited by 1 | Viewed by 1032

Abstract

Floral fragrance, as one of the evaluation indicators for ornamental plants, influences people’s perception of these plants. To explore the volatile compounds and their application value in different parts of Iris typhifolia and to investigate the contributions of each part to the floral [...] Read more.

Floral fragrance, as one of the evaluation indicators for ornamental plants, influences people’s perception of these plants. To explore the volatile compounds and their application value in different parts of Iris typhifolia and to investigate the contributions of each part to the floral aroma, an AIRSENSE electronic nose, principal component analysis (PCA), linear discriminant analysis (LDA), and loading analysis (Loading) are employed to study the differences in floral components among the various parts. Samples from the stamen, pistil, flag petal, and pendant petal are qualitatively and quantitatively analyzed using solid-phase microextraction (SPME) and gas chromatography–mass spectrometry (GC-MS) techniques, combined with spectral library retrieval, cluster analysis, and Odor Activity Value (OAV) calculation. The results show that the electronic nose significantly distinguished the aromas from different parts, and there are significant differences in aroma composition. Through cluster analysis and OAV calculation, it is found that the pistil makes the primary contribution to the floral profile of Iris typhifolia, due to the presence of caproaldehyde, 2-methoxy-3-sec-butylpyrazine, and abundant terpenes. This research provides a valuable reference for reconstructing the floral aroma profile, extracting bioactive substances, and exploring aromatherapy with Iris typhifolia. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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17 pages, 3516 KiB  

Open AccessArticle

Establishment and Optimization of Flavonoid Extraction and Detection System for Hemerocallis

by Jie Su, Mengyue Jing, Lijuan Zhang, Chenzhi Liu, Niping Xue, Wenjing Yang, Wei Zhang, Feifan Hou, Xiaomin Zhang, Yanfang Wang, Guoming Xing and Sen Li

Horticulturae 2023, 9(11), 1233; https://doi.org/10.3390/horticulturae9111233 - 15 Nov 2023

Viewed by 930

Abstract

Hemerocallis is a characteristic vegetable with outstanding edible and medicinal value. Flavonoids are important bioactive components of Hemerocallis. To improve the extraction efficiency and detection accuracy of flavonoids from Hemerocallis, we established a high-performance liquid chromatography (HPLC) detection system, which can [...] Read more.

Hemerocallis is a characteristic vegetable with outstanding edible and medicinal value. Flavonoids are important bioactive components of Hemerocallis. To improve the extraction efficiency and detection accuracy of flavonoids from Hemerocallis, we established a high-performance liquid chromatography (HPLC) detection system, which can simultaneously detect multiple flavonoids. In addition to the previously developed organic solvent extraction method, an ultrasonic-assisted extraction technique that uses fewer samples was established to extract flavonoids from Hemerocallis. The extraction conditions of the ultrasonic-assisted extraction were optimized via a single-factor experiment and a response surface experiment. The HPLC system detected and determined the contents of rutin, isoquercetin, myricetin, quercetin, apigenin, and diosmetin from 70 Hemerocallis germplasm resources. In addition, we evaluated the antioxidant activity of flavonoids in Hemerocallis using DPPH free radical scavenging capacity with ascorbic acid (Vc) as a positive control. The results showed that the optimum conditions for the ultrasonic extraction process were as follows: sample weight of 0.25 g, ethanol volume fraction of 72%, ethanol volume of 2.5 mL, and ultrasonic extraction time of 17 min. Under these conditions, flavonoid extraction had a strong scavenging effect on DPPH. With the increase in the sample solutions’ concentrations, its antioxidant capacity was gradually enhanced, and the DPPH scavenging rate reached 70.2%. The optimized ultrasonic-assisted extraction technology can increase the total content of six flavonoids in day lily bud by 59.01%, especially the content of rutin (increased by 64.41%) in Hemerocallis flower buds. Among 70 Hemerocallis plant resources, we selected materials H0087 and H0059 with high and stable flavonoid content, with the total content of six substances being 4390.54 ug/g and 3777.13 ug/g. Thus, this study provides a reference for extracting and determining flavonoid contents in Hemerocallis materials. It also provides a theoretical basis for high-quality individual plant breeding. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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11 pages, 2749 KiB  

Open AccessArticle

The Effects of Potassium Fertilizer on the Active Constituents and Metabolites of Bulbs from Lilium davidii var. unicolor

by Lei Jin, Qing Yuan, Jiao Bi, Gang Zhang and Ping Zhang

Horticulturae 2023, 9(11), 1216; https://doi.org/10.3390/horticulturae9111216 - 9 Nov 2023

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Abstract

Lilium davidii var. unicolor (Lanzhou lily) is rich in nutrients, making it an important economic plant widely used in the fields of food and medicine. In this study, potted lily bulbs were treated with nutrient solutions containing K+ and nutrient solutions without K+ [...] Read more.

Lilium davidii var. unicolor (Lanzhou lily) is rich in nutrients, making it an important economic plant widely used in the fields of food and medicine. In this study, potted lily bulbs were treated with nutrient solutions containing K+ and nutrient solutions without K+ (CK and KT). The contents of nutrients in lily bulbs at different stages after treatment were compared. It was found that the application of potassium fertilizers increased the content of total phenols, flavonoids, and flavanols in lily bulbs and the antioxidant activity in the bulbs. Simultaneously, the study observed that potassium fertilizers could impact the accumulation of polysaccharides and saponins. Furthermore, employing non-targeted metabolomics, the secondary metabolites of mature Lanzhou lily bulbs were scrutinized both with and without potassium fertilization (KT and CK). A total of 607 metabolites were identified, including 573 in positive ion mode and 34 in negative ion mode. These metabolites were classified into 13 categories at the superclass level, with lipids and lipid molecules (37.93%), organic acids and their derivatives (16.52%), organic oxygen compounds (14.88%), and phenylpropanoids and polyketides (13.61%) being the most prominent. Differential metabolite enrichment analysis between the experimental and control groups showed that the differential metabolites were mainly concentrated in metabolic pathways related to amino acid biosynthesis, such as arginine and proline metabolism, beta-alanine metabolism, alanine, aspartate, and glutamate metabolism. Additionally, it was found that the application of potassium fertilizer increased the accumulation of amino acids in Lanzhou lily bulbs. Overall, this study provides a theoretical reference for the development of nutrients and efficient cultivation techniques for L. davidii var. unicolor bulbs. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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12 pages, 474 KiB  

Open AccessArticle

Bioactive Compounds, Amino Acids, Fatty Acids, and Prebiotics in the Seed of Mahuad (Lepisanthes rubiginosa (Roxb.) Leenh)

by Apichaya Bunyatratchata, Theeraphan Chumroenphat, Surapon Saensouk and Sirithon Siriamornpun

Horticulturae 2023, 9(10), 1159; https://doi.org/10.3390/horticulturae9101159 - 22 Oct 2023

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Abstract

The seeds of Mahuad (Lepisanthes rubiginosa (Roxb.) Leenh (LRL) were analyzed for proximate composition and the contents of phenolic acids, flavonoids, and sugars/oligosaccharides. The LRL seeds contained approximately 29% moisture, 10% protein, 2% fat, 16% fiber, 2% ash, and 42% carbohydrate. The [...] Read more.

The seeds of Mahuad (Lepisanthes rubiginosa (Roxb.) Leenh (LRL) were analyzed for proximate composition and the contents of phenolic acids, flavonoids, and sugars/oligosaccharides. The LRL seeds contained approximately 29% moisture, 10% protein, 2% fat, 16% fiber, 2% ash, and 42% carbohydrate. The major phenolic acids were vanillic acid and p-hydroxybenzoic acid, accounting for 30% and 26% of total phenolic content, respectively. The predominant flavonoids were quercetin (62% of total flavonoid content) followed by myricetin (22%). Proline, methionine, and arginine were the dominant amino acids, constituting 35%, 19%, and 13% of total amino acid content, respectively. Prebiotic fructooligosaccharide (5.3 mg/g) and stachyose (4.2 mg/g) were also found in the LRL seeds. The major fatty acids were palmitic acid (C 16:0, 41%), oleic acid (C 18:1n9, 27%), and linoleic acid (C 18:2n6, 19%). This information reveals useful information about LRL seeds as a potential source of bioactive compounds for future use in various aspects including food, feeds, pharmaceuticals, and cosmetics. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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28 pages, 2317 KiB  

Open AccessArticle

Identification of Antioxidant Metabolites from Five Plants (Calophyllum inophyllum, Gardenia taitensis, Curcuma longa, Cordia subcordata, Ficus prolixa) of the Polynesian Pharmacopoeia and Cosmetopoeia for Skin Care

by Marion Chambon, Raimana Ho, Beatrice Baghdikian, Gaëtan Herbette, Sok-Siya Bun-Llopet, Elnur Garayev and Phila Raharivelomanana

Antioxidants 2023, 12(10), 1870; https://doi.org/10.3390/antiox12101870 - 16 Oct 2023

Cited by 2 | Viewed by 1478

Abstract

Oxidative stress contributes to impairment of skin health, the wound healing process, and pathologies such as psoriasis or skin cancer. Five Polynesian medicinal plants, among the most traditionally used for skin care (pimples, wounds, burns, dermatoses) are studied herein for their antioxidant properties: [...] Read more.

Oxidative stress contributes to impairment of skin health, the wound healing process, and pathologies such as psoriasis or skin cancer. Five Polynesian medicinal plants, among the most traditionally used for skin care (pimples, wounds, burns, dermatoses) are studied herein for their antioxidant properties: Calophyllum inophyllum, Gardenia taitensis, Curcuma longa, Cordia subcordata, and Ficus prolixa. Plant extracts were submitted to in vitro bioassays related to antioxidant properties and their bioactive constituents were identified by a metabolomic analytical approach. High performance liquid chromatography with tandem mass spectrometry (HPLC-MS/MS) analysis was performed leading to the characterization of 61 metabolites. Compounds annotated for F. prolixa and C. subcordata extracts were reported for the first time. Antioxidant properties were evaluated by total phenolic content (TPC), free radical scavenging DPPH (1,1-diphenyl-2-picryl-hydrazyl), and Ferric Reducing Antioxidant Power activity (FRAP) assays. F. prolixa extract was the most active one and showed antioxidant intracellular activity on keratinocytes by Anti Oxydant Power 1 assay. Online HPLC-DPPH allowed the identification of phenolic bioactive compounds such as quercetin-O-rhamnoside, rosmarinic acid, chlorogenic acid, procyanidins, epicatechin, 5-O-caffeoylshikimic acid, and curcumin as being responsible for the scavenging properties of these plant extracts. These results highlight the potential of F. prolixa aerial roots as a source of antioxidants for skin care applications. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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13 pages, 6398 KiB  

Open AccessArticle

Metabolomics and Lipidomics Study Unveils the Impact of Tauroursodeoxycholic Acid on Hyperlipidemic Mice

by Na Cui, Wensen Zhang, Fazhi Su, Zhihong Zhang, Weijie Qiao, Yanping Sun, Bingyou Yang, Haixue Kuang and Qiuhong Wang

Molecules 2023, 28(17), 6352; https://doi.org/10.3390/molecules28176352 - 30 Aug 2023

Cited by 3 | Viewed by 1366

Abstract

Bear bile powder is an essential, traditional and valuable Chinese herbal medicine that clears heat, calms the liver, and improves eyesight. Early studies have shown that bear bile powder has lipid-lowering activity, but due to the scarcity of natural bear bile powder resources, [...] Read more.

Bear bile powder is an essential, traditional and valuable Chinese herbal medicine that clears heat, calms the liver, and improves eyesight. Early studies have shown that bear bile powder has lipid-lowering activity, but due to the scarcity of natural bear bile powder resources, it has yet to be used on a large scale. Researchers have found that tauroursodeoxycholic acid (TUDCA) is the primary characteristic bioactive substance of bear bile powder. This study aimed to investigate the therapeutic effect of TUDCA on high-fat diet (HFD)-induced hyperlipidemia. A hyperlipidemia model was established by feeding mice high-fat chow, following the intervention of different concentrations of TUDCA (25/50/100 mg/kg) orally, the hallmark biochemical indexes (total cholesterol (TC), total triglyceride (TG), high-density lipoprotein cholesterol (HDL-C), and low-density lipoprotein cholesterol (LDL-C)), histopathological examination (hematoxylin-eosin (HE) staining and oil red O (ORO) staining), and metabolomic analysis of serum and liver. The results showed that TUDCA could downregulate total TC, TG, LDL-C, upregulate HDL-C, reduce fat deposition in hepatocytes, reverse hepatocyte steatosis, and exhibit prominent lipid-lowering activity. In addition, it may play a therapeutic role by regulating glycerophospholipid metabolism. Full article

(This article belongs to the Topic Bioactive Substances, Pharmacognosy and Metabolomics)

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