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Study on Extraction and Chemical Constituents of Natural Extracts

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

Deadline for manuscript submissions: closed (31 October 2024) | Viewed by 21365

Special Issue Editors

Xishuangbanna Tropical Botanical Garden, Chinese Academy of Sciences, Kunming, China
Interests: phytochemistry; natural products; flavonoid; bioactive natural constituents

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Guest Editor
Department of Pharmacy, University of G. d\'Annunzio Chieti and Pescara, Chieti, Italy
Interests: phytochemistry; natural products; medicinal chemistry; HPLC; plant secondary metabolites; anti-inflammatory and anticancer activity; pharmacognosy
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Special Issue Information

Dear Colleagues,

Most natural extracts are products with complex components, and their pharmacological effects and clinical efficacy are generally considered to be the result of the actions of multiple components. A variety of and differences in raw material origins and production processes often generate different compositions of extract, resulting in instability in the quality and efficacy of extract products. Pure isolates, taken from extracts, can be used as one of their important quality detection standards. Once the compound has been isolated in a pure form, the structure elucidation becomes rather routine work. However, “isolation of natural product” is still the slowest developing field in natural product chemistry. This is because all isolation work differs from the previous efforts, whether in the source of material or quantity of hands, and particularly in the person who is performing this isolation. This is even the case if the researcher is repeating a familiar procedure. No isolation study is thus identical with its previous iterations.

In this Special Issue, we invite researchers to contribute original research and review articles which present their work on the pharmacological effects of extracts from plants, fungus, and other living organisms in nature. We also encourage submissions on the constituents of natural extracts, especially the isolation of new bioactive natural constituents from the natural extracts.

Dr. Zhi Na
Prof. Dr. Francesco Epifano
Guest Editors

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Keywords

  • pharmacological effects
  • extracts from plants, fungus, and other living organisms
  • chemical constituents
  • isolation

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Published Papers (11 papers)

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Research

13 pages, 885 KiB  
Article
Pressurized Liquid Extraction of Antioxidant and α-Amylase-Inhibitory Compounds from Red Seaweed Using Water–Ethanol Mixtures
by Nils Leander Huamán-Castilla, Erik Edwin Allcca-Alca, Frank Hervas Nina, Nilton Cesar León-Calvo, Franz Zirena Vilca and Yesica Luz Vilcanqui Chura
Molecules 2024, 29(21), 5018; https://doi.org/10.3390/molecules29215018 - 24 Oct 2024
Viewed by 564
Abstract
Red seaweeds from the coastal shores of Ilo (Peru) are a natural source of high-value compounds beneficial to health due to their high antioxidant capacity. Thus, this work evaluated the effect of water–ethanol mixtures (0, 15, and 30%; v/v) at [...] Read more.
Red seaweeds from the coastal shores of Ilo (Peru) are a natural source of high-value compounds beneficial to health due to their high antioxidant capacity. Thus, this work evaluated the effect of water–ethanol mixtures (0, 15, and 30%; v/v) at high temperatures (90, 120, and 150 °C) on the polyphenol content, antioxidant capacity, and polyphenols profile of red seaweed (Chondracanthus chamissoi) during a pressurized liquid extraction process, whose parameters were set at 10 atm, with a single cycle of extraction and a volume of 150%. An increase in temperature and ethanol had a positive effect on antioxidant compounds. Thus, the best processing conditions were established at 150 °C and 30% ethanol, allowing for the extraction of a high polyphenol content (2.04 mg GAE/g dw) and antioxidant capacity (IC50: 7.46 mg/mL, ORAC: 148.98 μmol TE/g dw). High ethanol concentrations (30%) effectively recovered phenolic acids, flavonols, and phlorotannins for the polyphenols profile. However, the use of pure water was more effective in recovering flavonols. Interestingly, using pure water as an extraction solvent at high temperatures allowed for a more significant inhibition of the α-amylase enzyme than water–ethanol mixtures under the same conditions. Finally, the results can be utilized for future industrial scaling and the potential utilization of extracts in developing diabetes treatments. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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19 pages, 3450 KiB  
Article
The Content of Volatile Organic Compounds in Calypogeia suecica (Calypogeiaceae, Marchantiophyta) Confirms Genetic Differentiation of This Liverwort Species into Two Groups
by Rafał Wawrzyniak, Wiesław Wasiak, Małgorzata Guzowska, Alina Bączkiewicz and Katarzyna Buczkowska
Molecules 2024, 29(17), 4258; https://doi.org/10.3390/molecules29174258 - 8 Sep 2024
Viewed by 680
Abstract
Calypogeia is a genus of liverworts in the family Calypogeiaceae. The subject of this study was Calypogeia suecica. Samples of the liverwort Calypogeia suecica were collected from various places in southern Poland. A total of 25 samples were collected in 2021, and [...] Read more.
Calypogeia is a genus of liverworts in the family Calypogeiaceae. The subject of this study was Calypogeia suecica. Samples of the liverwort Calypogeia suecica were collected from various places in southern Poland. A total of 25 samples were collected in 2021, and 25 samples were collected in 2022. Volatile organic compounds (VOCs) from liverworts were analyzed by gas chromatography–mass spectrometry (GC–MS). A total of 107 compounds were detected, of which 38 compounds were identified. The identified compounds were dominated by compounds from the sesquiterpene group (up to 34.77%) and sesquiterpenoids (up to 48.24%). The tested samples of Calypogeia suecica also contained compounds belonging the aromatic classification (up to 5.46%), aliphatic hydrocarbons (up to 1.66%), and small amounts of monoterpenes (up to 0.17%) and monoterpenoids (up to 0.30%). Due to the observed differences in the composition of VOCs, the tested plant material was divided into two groups, in accordance with genetic diversity. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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15 pages, 610 KiB  
Article
Chemical Composition and Lipid Bioactive Components of Centaurea thracica Dwelling in Bulgaria
by Olga Teneva, Zhana Petkova, Ginka Antova, Maria Angelova-Romova, Plamen Stoyanov, Krasimir Todorov, Tsvetelina Mladenova, Tzenka Radoukova, Rumen Mladenov, Venelin Petkov, Anelia Bivolarska and Donika Gyuzeleva
Molecules 2024, 29(14), 3282; https://doi.org/10.3390/molecules29143282 - 11 Jul 2024
Viewed by 928
Abstract
Centaurea thracica (Janka) Hayek is a plant common in southern Bulgaria. The inflorescences were collected during June and September 2021, while their seeds were obtained in September 2021. The chemical and lipid composition of the inflorescences during the vegetation process of the plant were [...] Read more.
Centaurea thracica (Janka) Hayek is a plant common in southern Bulgaria. The inflorescences were collected during June and September 2021, while their seeds were obtained in September 2021. The chemical and lipid composition of the inflorescences during the vegetation process of the plant were established. A significant decrease in total proteins (from 8.7 to 7.4%), glyceride oils (2.0–1.7%), and ash (4.5–4.2%) content was observed, while the amount of carbohydrates (72.3–77.2%) and fibers (28.7–35.8%) increased. During the vegetation of the plant, the content of oleic and linoleic acids increased up to 2–3 times, while the level of palmitic acid decreased. The lipids from the seeds were rich in oleic (53.0%) and palmitic (36.2%) acids. The tocopherol content in the oils of the inflorescences during vegetation increased from 58 to 110 mg/kg, and the content in the oil from the seeds was 260 mg/kg. The phospholipid content decreased during vegetation, and differences were observed in the composition between the inflorescences and the seeds. The high content of oleic acid, linoleic acid, tocopherols, and phospholipids determine the nutritional and biological value of the oils isolated from Centaurea thracica, and contribute to their potential use in various directions. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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14 pages, 4572 KiB  
Article
Characterization of Syzygium cumini (L.) Skeels (Jamun Seed) Particulate Fillers for Their Potential Use in Polymer Composites
by Senthil Muthu Kumar Thiagamani, Chalasani Venkata Yaswanth, Chaganti Yashwanth, Thanh Mai Nguyen Tran, Senthilkumar Krishnasamy, Muthukumaran Azhaguchamy, Anish Khan, Mohamed Hashem and Hassan Fouad
Molecules 2024, 29(11), 2618; https://doi.org/10.3390/molecules29112618 - 2 Jun 2024
Cited by 1 | Viewed by 1165
Abstract
Syzgium cumini (L.) Skeels powder (S. cumini powder), also known as Jamun, is well-known for its various medical and health benefits. It is especially recognized for its antidiabetic and antioxidant properties. Thus, S. cumini powder is used in various industries, such as [...] Read more.
Syzgium cumini (L.) Skeels powder (S. cumini powder), also known as Jamun, is well-known for its various medical and health benefits. It is especially recognized for its antidiabetic and antioxidant properties. Thus, S. cumini powder is used in various industries, such as the food and cosmetic industries. In this work, the fruit of S. cumini was utilized; its seeds were extracted, dried, and ground into powder. The ground powders were subjected to various techniques such as physicochemical tests, Fourier transform infrared (FTIR) spectroscopy, X-ray diffractometry (XRD), particle size analysis, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and antioxidant analysis. From the physicochemical tests, it was revealed that the jamun seed filler contained cellulose (43.28%), hemicellulose (19.88%), lignin (23.28%), pectin (12.58%), and wax (0.98%). The FTIR analysis supported these results. For instance, a peak at 2889 cm−1 was observed and associated with CH stretching, typically found in methyl and methylene groups, characteristic of cellulose and hemicellulose structures. The XRD results demonstrated that the crystallinity index of the jamun seed filler was 42.63%. The particle analysis indicated that the mean (average) particle size was 25.34 μm. This observation was ensured with SEM results. The EDX spectrum results showed the elemental composition of the fillers. Regarding thermal degradation, the jamun seed filler had the ability to withstand temperatures of up to 316.5 °C. Furthermore, endothermic and exothermic peaks were observed at 305 °C and 400 °C, respectively. Furthermore, the antioxidant property of the powder displayed a peak scavenging activity of 91.4%. This comprehensive study not only underscores the viability of S. cumini powder as a sustainable and effective particulate filler in polymer composites but also demonstrates its potential to enhance the mechanical properties of composites, thereby offering significant implications for the development of eco-friendly materials in various industrial applications. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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16 pages, 6805 KiB  
Article
Extraction and Biological Activity of Lignanoids from Magnolia officinalis Rehder & E.H.Wilson Residual Waste Biomass Using Deep Eutectic Solvents
by Ying Lu, Haishan Tang, Feng Chen, Wufei Tang, Wubliker Dessie, Yunhui Liao and Zuodong Qin
Molecules 2024, 29(10), 2352; https://doi.org/10.3390/molecules29102352 - 16 May 2024
Cited by 1 | Viewed by 984
Abstract
Lignanoids are an active ingredient exerting powerful antioxidant and anti-inflammatory effects in the treatment of many diseases. In order to improve the efficiency of the resource utilization of traditional Chinese medicine waste, Magnolia officinalis Rehder & E.H.Wilson residue (MOR) waste biomass was used as [...] Read more.
Lignanoids are an active ingredient exerting powerful antioxidant and anti-inflammatory effects in the treatment of many diseases. In order to improve the efficiency of the resource utilization of traditional Chinese medicine waste, Magnolia officinalis Rehder & E.H.Wilson residue (MOR) waste biomass was used as raw material in this study, and a series of deep eutectic solvents (ChUre, ChAce, ChPro, ChCit, ChOxa, ChMal, ChLac, ChLev, ChGly and ChEG) were selected to evaluate the extraction efficiency of lignanoids from MORs. The results showed that the best conditions for lignanoid extraction were a liquid–solid ratio of 40.50 mL/g, an HBD-HBA ratio of 2.06, a water percentage of 29.3%, an extract temperature of 337.65 K, and a time of 107 min. Under these conditions, the maximum lignanoid amount was 39.18 mg/g. In addition, the kinetics of the extraction process were investigated by mathematic modeling. In our antioxidant activity study, high antioxidant activity of the lignanoid extract was shown in scavenging four different types of free radicals (DPPH, ·OH, ABTS, and superoxide anions). At a concentration of 3 mg/mL, the total antioxidant capacity of the lignanoid extract was 1.795 U/mL, which was equal to 0.12 mg/mL of Vc solution. Furthermore, the antibacterial activity study found that the lignanoid extract exhibited good antibacterial effects against six tested pathogens. Among them, Staphylococcus aureus exerted the strongest antibacterial activity. Eventually, the correlation of the lignanoid extract with the biological activity and physicochemical properties of DESs is described using a heatmap, along with the evaluation of the in vitro hypoglycemic, in vitro hypolipidemic, immunomodulatory, and anti-inflammatory activity of the lignanoid extract. These findings can provide a theoretical foundation for the extraction of high-value components from waste biomass by deep eutectic solvents, as well as highlighting its specific significance in natural product development and utilization. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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27 pages, 6634 KiB  
Article
Agave angustifolia Haw. Leaves as a Potential Source of Bioactive Compounds: Extraction Optimization and Extract Characterization
by Misael Bermúdez-Bazán, Mirna Estarrón-Espinosa, Gustavo Adolfo Castillo-Herrera, Antonio Escobedo-Reyes, Judith Esmeralda Urias-Silvas, Eugenia Lugo-Cervantes and Anne Gschaedler-Mathis
Molecules 2024, 29(5), 1137; https://doi.org/10.3390/molecules29051137 - 3 Mar 2024
Cited by 1 | Viewed by 1654
Abstract
The leaves of Agave angustifolia Haw. are the main agro-waste generated by the mezcal industry and are becoming an important source of bioactive compounds, such as phenolic compounds, that could be used in the food and pharmaceutical industries. Therefore, the extraction and identification [...] Read more.
The leaves of Agave angustifolia Haw. are the main agro-waste generated by the mezcal industry and are becoming an important source of bioactive compounds, such as phenolic compounds, that could be used in the food and pharmaceutical industries. Therefore, the extraction and identification of these phytochemicals would revalorize these leaf by-products. Herein, maceration and supercritical carbon dioxide (scCO2) extractions were optimized to maximize the phenolic and flavonoid contents and the antioxidant capacity of vegetal extracts of A. angustifolia Haw. In the maceration process, the optimal extraction condition was a water–ethanol mixture (63:37% v/v), which yielded a total phenolic and flavonoid content of 27.92 ± 0.90 mg EAG/g DL and 12.85 ± 0.53 µg QE/g DL, respectively, and an antioxidant capacity of 32.67 ± 0.91 (ABTS assay), 17.30 ± 0.36 (DPPH assay), and 13.92 ± 0.78 (FRAP assay) µM TE/g DL. Using supercritical extraction, the optimal conditions for polyphenol recovery were 60 °C, 320 bar, and 10% v/v. It was also observed that lower proportions of cosolvent decreased the polyphenol extraction more than pressure and temperature. In both optimized extracts, a total of 29 glycosylated flavonoid derivatives were identified using LC-ESI-QTof/MS. In addition, another eight novel compounds were identified in the supercritical extracts, showing the efficiency of the cosolvent for recovering new flavonoid derivatives. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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18 pages, 7704 KiB  
Article
Inter-Varietal Variation in Phenolic Profile, Antioxidant, Anti-Inflammatory and Analgesic Activities of Two Brassica rapa Varieties: Influence on Pro-Inflammatory Mediators
by Nida Nazar, Abdullah Ijaz Hussain and Hassaan Anwer Rathore
Molecules 2024, 29(1), 117; https://doi.org/10.3390/molecules29010117 - 24 Dec 2023
Cited by 1 | Viewed by 1358
Abstract
The present research study aims to appraise the potential of polyphenol-rich extracts from two Brassica rapa varieties on antioxidant, anti-inflammatory and analgesic activities using carrageenan-induced paw edema model in rats. Methanol extracts of peels and pulps of Brassica rapa yellow root (BRYR) and [...] Read more.
The present research study aims to appraise the potential of polyphenol-rich extracts from two Brassica rapa varieties on antioxidant, anti-inflammatory and analgesic activities using carrageenan-induced paw edema model in rats. Methanol extracts of peels and pulps of Brassica rapa yellow root (BRYR) and Brassica rapa white root (BRWR) were prepared using the soxhlet extraction technique. All four extracts were analyzed by reversed-phase high-pressure liquid chromatography (RP-HPLC) for the polyphenols, and results showed that 10 phenolic acids and 4 flavonoids were detected. Gallic acid was the major phenolic acid (174.6–642.3 mg/100 g of dry plant material) while catechin was the major (34.45–358.5 mg/100 g of dry plant material) flavonoid detected in the extracts. The total phenolic contents (TPC) of BRYR peel, BRWR peel, BRYR pulp and BRWR pulp extracts were in the range of 1.21–5.01 mg/g of dry plant material, measured as GAE, whereas the total flavonoid contents (TFC) were found in the range of 0.90–3.95 mg/g of dry plant material, measured as QE. BRYR peel extract exhibited the best DPPH radical scavenging activity (IC50, 3.85 µg/mL) and reducing potential as compared with other extracts. The in vivo anti-inflammatory potential was assessed by carrageenan-induced rat paw edema, and the analgesic potential was investigated by a hot plate test. Suppression of biochemical inflammatory biomarkers including C-reactive protein (CRP), rheumatoid factor (RF) and tumor necrosis factor (TNF-α), and interleukin-6 (IL-6) concentration were also determined. Results showed that BRYR peel extracts reduced paw edema and suppressed the production of TNF-α, IL-6, CRP and RF most significantly, followed by BRWR peel, BRYR pulp and BRWR pulp extracts. In addition, histopathology observation also supports the anti-inflammatory effect of peel extracts as being greater than that of root pulp extracts. Moreover, it was observed that the analgesic effect of the root-peel extracts was also more pronounced as compared with root-pulp extracts. It can be concluded that BRYR peel extract has higher phenolic contents and showed higher suppression of TNF-α, IL-6, CRP and RF, with strong antioxidant, anti-inflammatory and analgesic effects. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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12 pages, 1411 KiB  
Article
The Different Phytochemical Profiles of Salvia officinalis Dietary Supplements Labelled for Menopause Symptoms
by Valentina Maggini, Gianpaolo Bertazza, Eugenia Gallo, Vittorio Mascherini, Lorenzo Calvi, Chiara Marra, Francesca Michelucci, Chiara Liberati, Anna Trassi, Rita Baraldi and Fabio Firenzuoli
Molecules 2024, 29(1), 94; https://doi.org/10.3390/molecules29010094 - 22 Dec 2023
Viewed by 2534
Abstract
Phytochemical screening of four commercial products containing Salvia officinalis was carried out. Total phenolic content was estimated spectrophotometrically through the use of the Folin–Ciocalteau method, flavonoid content was measured through the use of aluminum chloride and 2,4-dinitrophenylhydrazine colorimetric assays, and isoflavones and α/β-thujones [...] Read more.
Phytochemical screening of four commercial products containing Salvia officinalis was carried out. Total phenolic content was estimated spectrophotometrically through the use of the Folin–Ciocalteau method, flavonoid content was measured through the use of aluminum chloride and 2,4-dinitrophenylhydrazine colorimetric assays, and isoflavones and α/β-thujones were analyzed through the use of high-performance liquid chromatograph (HPLC) and the gas chromatographic method. The analyses revealed the absence of thujones and isoflavones (i.e., genistin, genistein, and daidzein) in all four different extracts. The content of polyphenolic compounds varied among the samples, with the extract T being richer in both polyphenols and flavonoids than the other products by 1.8–3.2 and 1.4–4.0 times, respectively (p-value < 0.05). These results highlight the importance of quality control in salvia-based products since a thujone-free extract rich in polyphenols and flavonoids could be a good candidate for further preclinical and clinical studies to identify an effective herbal approach suitable for the long-term therapy of menopausal symptoms. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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19 pages, 5533 KiB  
Article
Chemometric Evaluation of RI-Induced Phytochemicals in Phaseolus vulgaris Seeds Indicate an Improvement on Liver Enzymes in Obese Rats
by Mayra Denise Herrera, Iza Fernanda Pérez-Ramírez, Rosalía Reynoso-Camacho, Luis Roberto Reveles-Torres, Miguel Servín-Palestina, Angelica Judith Granados-López, Claudia Araceli Reyes-Estrada and Jesús Adrián López
Molecules 2023, 28(24), 7983; https://doi.org/10.3390/molecules28247983 - 7 Dec 2023
Cited by 1 | Viewed by 1134
Abstract
Liver enzymes alterations (activity or quantity increase) have been recognized as biomarkers of obesity-related abnormal liver function. The intake of healthy foods can improve the activity of enzymes like aspartate and alanine aminotransferases (AST, ALT), γ-glutaminyl transferase (GGT), and alkaline phosphatase (ALP). Beans [...] Read more.
Liver enzymes alterations (activity or quantity increase) have been recognized as biomarkers of obesity-related abnormal liver function. The intake of healthy foods can improve the activity of enzymes like aspartate and alanine aminotransferases (AST, ALT), γ-glutaminyl transferase (GGT), and alkaline phosphatase (ALP). Beans have a high concentration of several phytochemicals; however, Restriction Irrigation (RI) during plant development amends their synthesis. Using chemometric tools, we evaluated the capacity of RI-induced phytochemicals to ameliorate the high activity of liver enzymes in obese rats. The rats were induced with a high-fat diet for 4 months, subsequently fed with 20% cooked beans from well-watered plants (100/100), or from plants subjected to RI at the vegetative or reproduction stage (50/100, 100/50), or during the whole cycle (50/50) for 3 months. A partial least square discriminant analysis indicated that mostly flavonols have a significant association with serum AST and ALT activity, while isoflavones lowered GGT and ALP. For AST and ALT activity in the liver, saponins remained significant for hepatocellular protection and flavonoids remained significant as hepatobiliary protectants by lowering GGT and ALP. A principal component analysis demonstrated that several flavonoids differentiated 100/50 treatment from the rest, while some saponins were correlated to 50/100 and 50/50 treatments. The intake of beans cultivated under RI improves obesity-impaired liver alterations. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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13 pages, 703 KiB  
Article
Chemical Composition, Market Survey, and Safety Assessment of Blue Lotus (Nymphaea caerulea Savigny) Extracts
by Noura S. Dosoky, Sara A. Shah, Joseph T. Dawson, Sushant Sharma Banjara, Ambika Poudel, Cécile Bascoul and Prabodh Satyal
Molecules 2023, 28(20), 7014; https://doi.org/10.3390/molecules28207014 - 10 Oct 2023
Cited by 4 | Viewed by 6758
Abstract
Blue lotus, also known as Nymphaea caerulea (Nymphaeaceae), is a water lily found globally in lakes and rivers. With its long history of use in Egyptian culture, blue lotus has been associated with spiritual rituals and health benefits. Nowadays, blue lotus is still [...] Read more.
Blue lotus, also known as Nymphaea caerulea (Nymphaeaceae), is a water lily found globally in lakes and rivers. With its long history of use in Egyptian culture, blue lotus has been associated with spiritual rituals and health benefits. Nowadays, blue lotus is still consumed as a tea or tincture to induce relaxation and heightened spiritual awareness. In this study, six authentic N. caerulea extracts from trusted sources and eleven commercial products were analyzed using gas chromatography−mass spectrometry (GC-MS). Authentic blue lotus extracts were produced in industrial settings. Overall, the extracts were a mixture of aliphatic hydrocarbons, aromatic alcohols, fatty acids, phenyl derivatives, diterpenoids, phytosterols, and stigmastanes. Apomorphine and nuciferine, which are responsible for psychoactive effects of the blue lotus flower, were virtually absent from the authentic blue lotus extract. Although blue lotus has a long history of use, the safety data on the plant and its extracts is limited; however, together with the analytical data, the available information does not indicate major safety concerns for the topical application of authentic blue lotus flower concrete or absolute when diluted as a fragrance ingredient. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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14 pages, 3908 KiB  
Article
Predictions of the Biological Effects of Several Acyclic Monoterpenes as Chemical Constituents of Essential Oils Extracted from Plants
by Daniela Dascalu, Adriana Isvoran and Nicoleta Ianovici
Molecules 2023, 28(12), 4640; https://doi.org/10.3390/molecules28124640 - 8 Jun 2023
Cited by 6 | Viewed by 1859
Abstract
Acyclic terpenes are biologically active natural products having applicability in medicine, pharmacy, cosmetics and other practices. Consequently, humans are exposed to these chemicals, and it is necessary to assess their pharmacokinetics profiles and possible toxicity. The present study considers a computational approach to [...] Read more.
Acyclic terpenes are biologically active natural products having applicability in medicine, pharmacy, cosmetics and other practices. Consequently, humans are exposed to these chemicals, and it is necessary to assess their pharmacokinetics profiles and possible toxicity. The present study considers a computational approach to predict both the biological and toxicological effects of nine acyclic monoterpenes: beta-myrcene, beta-ocimene, citronellal, citrolellol, citronellyl acetate, geranial, geraniol, linalool and linalyl acetate. The outcomes of the study emphasize that the investigated compounds are usually safe for humans, they do not lead to hepatotoxicity, cardiotoxicity, mutagenicity, carcinogenicity and endocrine disruption, and usually do not have an inhibitory potential against the cytochromes involved in the metabolism of xenobiotics, excepting CYP2B6. The inhibition of CYP2B6 should be further analyzed as this enzyme is involved in both the metabolism of several common drugs and in the activation of some procarcinogens. Skin and eye irritation, toxicity through respiration and skin-sensitization potential are the possible harmful effects revealed by the investigated compounds. These outcomes underline the necessity of in vivo studies regarding the pharmacokinetics and toxicological properties of acyclic monoterpenes so as to better establish the clinical relevance of their use. Full article
(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)
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