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Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition

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

Deadline for manuscript submissions: 30 September 2025 | Viewed by 6830

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Dr. Irinel Adriana Badea

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Department of Analytical Chemistry and Physical Chemistry, Faculty of Chemistry, University of Bucharest, 030018 Bucharest, Romania
Interests: separation sciences; HPLC; HPLC-MS; GC-MS; spectrometry; NMR; IR; pharmaceutical analysis; electrochemistry
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Dr. Rodica Olar

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Department of Inorganic and Organic Chemistry, Biochemistry and Catalysis, Faculty of Chemistry, University of Bucharest, 050663 Bucharest, Romania
Interests: coordination chemistry; biological active species (organic, inorganic, and hybrid); characterization methods (ESI-MS, NMR, IR, EPR, X-ray diffraction)
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Dr. Magdalena Mititelu

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Department of Clinical Laboratory and Food Safety, Faculty of Pharmacy, Carol Davila University of Medicine and Pharmacy, 020956 Bucharest, Romania
Interests: nutrition; food safety; food technology; biotechnology; pharmaceutical research and development; dosage form development; pharmaceutical analysis; clinical biochemistry
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Dear Colleagues,

Natural products have been used for a very long time as food supplements and drugs. To date, according to the WHO, more than 80% of countries have developed treatments based on traditional medicine, which employs phytochemical compounds, and almost 70000 species have been tested for their biological properties. These studies reveal the huge advantage of using compounds derived from natural products, relying on their safety and broad efficiency to treat diseases. Thus, they present real competition to synthetic molecules.

Under these circumstances, the assessment of new compounds from natural products derived from terrestrial or marine plants and animals represents a continuous area of interest. Thus, new extraction and analytical methodologies that fit the requirement of green chemistry should be encouraged in order to obtain not only valuable extracts but also, most importantly, standardized ones. Despite the rewarding utilization of these natural products, the interest in them has decreased in recent years; therefore, it is high time that this field is revitalized.

Thus, this Special Issue will be devoted to the extraction and analysis of new bioactive compounds derived from natural products.

Dr. Irinel Adriana Badea
Dr. Rodica Olar
Dr. Magdalena Mititelu
Guest Editors

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Keywords

phytochemicals
natural products
traditional medicine
liquid–liquid extraction
hydro distillation and steam distillation
solid-phase extraction
Soxhlet extraction
pressurized liquid extraction
supercritical fluid extraction
ultrasound-assisted extraction
microwave-assisted extraction
enzyme-assisted extraction
pulsed electric field extraction
HPLC
HPLC-MS
GC-MS
NMR
IR
in vitro assay
in vivo assay
antioxidant
anti-inflammatory
antimicrobial
antitumoral activity

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Extraction and Analysis of New Bioactive Compounds Derived from Natural Products in Molecules (18 articles)

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Research

23 pages, 1193 KiB

Open AccessArticle

Conifer By-Products Extracted Using Hydrodynamic Cavitation as a Convenient Source of Phenolic Compounds and Free Amino Acids with Antioxidant and Antimicrobial Properties

by Luisa Pozzo, Andrea Raffaelli, Lidia Ciccone, Federica Zabini, Andrea Vornoli, Vincenzo Calderone, Lara Testai and Francesco Meneguzzo

Molecules 2025, 30(13), 2722; https://doi.org/10.3390/molecules30132722 - 25 Jun 2025

Viewed by 527

Abstract

Softwood bark and twigs represent by-products of forest supply chains rich in extractable bioactive compounds. This study aimed at evaluating the bioactive molecules of hydrodynamic cavitation (HC) based extracts of bark and twigs from different conifer plants and exploring their antioxidant capacity. Samples of Picea abies twigs (RAR) and bark (CAR) and Abies alba twigs (SFT) underwent extraction using a pilot-scale Venturi reactor HC device. The freeze-dried extracts were characterized for the antioxidant capacity, through both in vitro and ex vivo assays, the antimicrobial activity, and the content of phenolics and free amino acids by UHPLC-ESI-MS/MS. HC-based aqueous extracts were obtained quickly and with low energy consumption. We found 10 phenolic acids, nine flavonols, three flavan-3-ols, five flavanones, three procyanidins, two stilbenoids, and 10 other phenolic compounds. Moreover, eight essential and seven dispensable amino acids were found. The principal component analysis showed clear discrimination among the three extracts. The CAR extract showed antimicrobial activity. The SFT extract showed the higher anthocyanins content and antioxidant activity, both through in vitro and ex vivo methods. These preliminary results confirm that by-products of Picea abies and Abies alba are rich in bioactive compounds and antioxidant activities, suggesting potential applications in the nutraceutical and pharmaceutical fields. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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20 pages, 1793 KiB

Open AccessArticle

Anti-Amyloid Aggregation Effects of Gobaishi (Galla chinensis) and Its Active Constituents

by Sharmin Akter, Takayuki Tohge, Sahithya Hulimane Ananda, Masahiro Kuragano, Kiyotaka Tokuraku and Koji Uwai

Molecules 2025, 30(13), 2720; https://doi.org/10.3390/molecules30132720 - 24 Jun 2025

Viewed by 502

Abstract

Alzheimer′s disease (AD) is a chronic neurodegenerative disorder that leads to memory loss and changes in mental and behavioral functions in elderly individuals. A major pathological feature of AD is the aggregation of amyloid-beta (Aβ) peptides, along with oxidative stress, inducing neurocellular apoptosis in the brain. Gobaishi (Galla chinensis), a traditional herbal medicine, has gained considerable attention for its constituents and potent therapeutic properties, particularly its strong inhibitory activity against Aβ fibril formation. In this study, we investigated the anti-Aβ aggregation effects of Gobaishi and its active constituents. We isolated two compounds by employing Thioflavin T (ThT) assay-guided fractionation, which were identified through various spectroscopic methods as pentagalloyl glucose (PGG) and methyl gallate (MG). Evaluation of their anti-Aβ aggregation effects revealed that PGG and MG contribute 1.5% and 0.7% of the activity of Gobaishi, respectively. In addition, PGG demonstrated significantly stronger DPPH radical scavenging activity (EC₅₀ = 1.16 µM) compared to MG (EC₅₀ = 6.44 µM). At a concentration of 30 µM, PGG significantly reduced the Aβ-induced cytotoxicity in SH-SY5Y cell lines compared to MG. Based on these findings, both Gobaishi and its active compound PGG are proposed as promising candidates for further investigation as potent anti-amyloidogenic agents in AD management. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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25 pages, 6421 KiB

Open AccessArticle

Potential of Carob Pulp Powder: Influence of Cultivar on Nutritional Composition, Antioxidant Activity, and Functional Properties

by Carme Garau, Mónica Umaña, Miquel Llompart, Ismael Velázquez, Isabel Gálvez and Susana Simal

Molecules 2025, 30(13), 2715; https://doi.org/10.3390/molecules30132715 - 24 Jun 2025

Viewed by 391

Abstract

Carob pulp powder (CPP), a by-product of Ceratonia siliqua L., is rich in bioactive compounds with potential for functional foods. This study evaluated how genetic variability among cultivars affects the nutritional composition and functional quality of CPP. Nineteen cultivars from Majorca (13), Ibiza (4), and two open-flowering selections were grown under identical conditions in Majorca, Spain. CPP samples showed high dietary fibre (22.6–47.4 g/100 g dry matter), total sugars (22.5–62.5 g/100 g dm), and antioxidant activity (11.1–78.4 µmol TE/g dm, CUPRAC method). Significant differences among cultivars were observed in protein and fructose content, fatty acid profiles, antioxidant activity, colour, acidity, and functional properties like water- and oil-holding capacities. Principal component analysis distinguished the Ibiza cultivars by higher soluble solids, fructose, and stearic acid content but lower antioxidant activity. Open-flowering selections exhibited the highest antioxidant and water retention capacities. These results confirm that genetic origin strongly influences CPP’s nutritional and functional traits, endorsing its use as a natural, health-promoting ingredient for functional food development. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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16 pages, 1970 KiB

Open AccessArticle

Impact of Photoselective Nets on Phenolic Composition and Antioxidant Capacity in Different Apple Cultivars Under the Same Edaphoclimatic Conditions

by João David Teixeira, Miguel Leão de Sousa, Sílvia Cruz Barros, Pier Parpot, Carina Almeida and Ana Sanches Silva

Molecules 2025, 30(9), 1995; https://doi.org/10.3390/molecules30091995 - 30 Apr 2025

Cited by 2 | Viewed by 438

Abstract

Phenolic compounds in apples provide significant health benefits, including antioxidant, and anti-inflammatory properties. The phenolic profile and content in apples are influenced by genetics, environmental factors, and agricultural practices. Photoselective nets, which are designed to filter specific wavelengths of light, might impact fruit quality and phenolic content. This study aimed to assess the effects of photoselective nets on the antioxidant capacity and phenolic composition of three different apple cultivars grown under the same edaphoclimatic conditions. Five nets were selected. Fruits grown under the nets were compared with unprotected fruits. Antioxidant capacity was evaluated, and phenolic profiles were established by Ultra-High Performance Liquid Chromatography coupled with Time of Flight–Mass Spectrometry (UHPLC-ToF-MS). The results demonstrate a significant impact of the nets on the phenolic composition and antioxidant activities of apples. Different net colors had distinct effects on the accumulation of phenolic compounds, with some nets increasing flavonoid production and others reducing the levels of important phenolic acids. The gray and IRIDIUM^® Red nets enhanced the production of quercetin and its derivatives, while chlorogenic acid showed a general decline under net-covered conditions, indicating a possible dependence on direct sunlight. The responses were also cultivar-dependent, with Gala redlum apples showing the largest reductions in phenolic compounds when protected by nets. Antioxidant assays also confirmed that the nets influenced the antioxidant potential of apples in a cultivar-dependent manner. These findings suggest that the retention of bioactive compounds in fruits might be strategically managed by selecting appropriate net materials for specific cultivars. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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19 pages, 3340 KiB

Open AccessArticle

Dynamic Variation of Secondary Metabolites from Polygonatum cyrtonema Hua Rhizomes During Repeated Steaming–Drying Processes

by Shuzhen Wang, Feng He, Ruibin Hu, Xuchun Wan, Wei Wu, Lei Zhang, Chi-Tang Ho and Shiming Li

Molecules 2025, 30(9), 1923; https://doi.org/10.3390/molecules30091923 - 25 Apr 2025

Viewed by 404

Abstract

Polygonati Rhizoma, widely used as a traditional functional food and herbal medicine, is well known for its health-promoting activities after the process of “nine cycles of steaming-drying”. Based on UPLC-MS/MS, 1369 secondary metabolites were identified in P. cyrtonema rhizomes, mainly alkaloids, amino acids and derivatives, flavonoids, organic acids, phenolic acids, and saccharides. The P. cyrtonema rhizomes were rich in xylose, arabinose, glucose, sorbose, mannose, galactose, rhamnose, inositol, fucose, sedoheptulose, phosphorylated monosaccharides, sugar acid, and sugar alcohols. Particularly, 23 types of modifications were detected for amino acids, while the most frequent modifications were acetylation, methylation (nono-, di-, and tri-), cyclo-, homo-, and hydroxylation. Based on the metabolic profile, samples from the third cycle (Tre-3) and the sixth cycle (Tre-6) were firstly clustered together due to similar metabolites and then grouped with samples from the ninth cycle (Tre-9). Differentially accumulated metabolites were mainly enriched in “Metabolic pathways”, “Biosynthesis of cofactors”, “Biosynthesis of secondary metabolites”, “Flavonoid biosynthesis”, “Purine metabolism”, “ABC transporters”, “Biosynthesis of amino acids”, and “Nucleotide metabolism” pathways. During repeated steaming–drying processes, 39 metabolites occurred, including alkaloids, amino acids and derivatives, flavonoids, lignans and coumarins, lipids, nucleotides and derivatives, organic acids, phenolic acids, and terpenoids. This research will provide a critical scientific basis for postharvest processing of P. cyrtonema rhizomes. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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23 pages, 8387 KiB

Open AccessArticle

Phytochemical Profile, Antioxidant Capacity and Anticancer Potential of Water Extracts from In Vitro Cultivated Salvia aethiopis

by Krasimira Tasheva, Inna Sulikovska, Ani Georgieva, Vera Djeliova, Vesela Lozanova, Anelia Vasileva, Ivaylo Ivanov, Petko Denev, Maria Lazarova, Valya Vassileva and Polina Petkova-Kirova

Molecules 2025, 30(7), 1427; https://doi.org/10.3390/molecules30071427 - 23 Mar 2025

Viewed by 858

Abstract

Salvia aethiopis L. (Mediterranean sage) is a medicinal plant known for its rich phenolic content and different therapeutic properties. This study evaluated the phytochemical composition, antioxidant capacity and anticancer potential of water extracts from in vitro cultivated S. aethiopis. The extract exhibited a high total polyphenol (110.03 ± 0.7 mg GAE/g) and flavonoid (7.88 ± 0.25 mg QE/g) content, along with a strong oxygen radical absorbance capacity (an ORAC value of 3677.9 ± 24.8 µmol TE/g). LC-HRMS analysis identified 21 bioactive compounds, including salvianic acid C, rosmarinic acid, salvianolic acid K and various organic acids. A cytotoxicity evaluation using the Neutral Red Uptake assay showed that the extract had a low toxicity to non-cancerous BALB/3T3 cells. An antiproliferative activity assessment via the MTT assay revealed selective cytotoxicity against Hep G2 hepatocellular carcinoma cells (IC₅₀ = 353.8 ± 21.8 µg/mL) and lung (A549) and prostate (PC-3) carcinoma cell lines. Migration assays and cytopathological evaluations confirmed the significant inhibition of cancer cell proliferation, the suppression of migration and G2/M cell cycle arrest. Flow cytometry revealed considerable increases in apoptotic and necrotic cell populations following treatment with S. aethiopis extract. These findings showed the potential of S. aethiopis as a promising source of bioactive compounds with antioxidant and anticancer properties, supporting its further exploration for therapeutic applications. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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22 pages, 1915 KiB

Open AccessArticle

Sugarcane Straw Hemicellulose Extraction by Autohydrolysis for Cosmetic Applications

by Maria João Pereira, Sílvia S. Pedrosa, Joana R. Costa, Maria João Carvalho, Tânia Neto, Ana L. Oliveira, Manuela Pintado and Ana Raquel Madureira

Molecules 2025, 30(6), 1208; https://doi.org/10.3390/molecules30061208 - 7 Mar 2025

Cited by 3 | Viewed by 846

Abstract

Sugarcane is a popular crop whose cultivation generates a wide range of by-products. The aim was to optimize the hydrothermal extraction of hemicellulose from sugarcane straw using response-surface methods with a two-factor composite design and to assess its functional qualities. Three process parameters were subject to optimization: solid/liquid ratio (1:6–1:18), temperature (143–186 °C), and extraction time (20–60 min). A xylooligosaccharide (XOS)-enriched extract was characterized regarding its chemical composition, molecular weight, and antioxidant and antimicrobial potential. The optimized extraction yield was 24.46 g/100 g of straw with a polymerization degree of 17.40. Both hemicellulose and XOS demonstrated notable antioxidant properties, with antioxidant effects of 73% and 85%, respectively. Regarding skin enzyme activity, hemicellulose inhibited elastase by more than 50%, while XOS showed no significant effect. However, both extracts exhibited collagenase (MMP1) inhibition comparable to the positive control. In terms of production feasibility, the estimated costs were 130.5 EUR/kg for hemicellulose and 272.5 EUR/kg for XOS. Overall, the optimized XOS-enriched sugarcane straw extract demonstrated promising anti-aging, antioxidant, and preservative properties, highlighting its potential for cosmetic applications. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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12 pages, 3471 KiB

Open AccessArticle

Tocotrienols in Different Parts of Wild Hypericum perforatum L. Populations in Poland

by Paweł Górnaś and Edyta Symoniuk

Molecules 2025, 30(5), 1137; https://doi.org/10.3390/molecules30051137 - 2 Mar 2025

Cited by 2 | Viewed by 1014

Abstract

St. John’s wort (Hypericum perforatum L.) is a well-known medicinal plant widely used in phytotherapy due to its abundant secondary metabolites with bioactive properties. Research on tocochromanols conducted in nine populations of St. John’s wort using reverse-phase high performance liquid chromatography with fluorescent light detector (RP-HPLC-FLD) has provided new insights into their diverse composition in different aerial parts of the plant. Flower buds displayed the most diverse tocochromanol profile, while stems contained the lowest levels of these compounds. In most of the examined tissues, δ-T3 was the predominant tocochromanol (34–69%), except in leaves, where α-T dominated. The highest concentration of total tocotrienols was recorded in flower buds (48.5–74.1 mg/100 g dry weight), with δ-T3 (56%) and α-T3 (38%) as the dominant compounds. The highest δ-T3 content was found in unripe seed pods (29.6–45.1 mg/100 g dw). Principal Component Analysis (PCA) revealed distinct differences in tocochromanol composition among the aerial parts of H. perforatum. The findings highlight that H. perforatum has higher potential applications in the food, pharmaceutical, and medical industries than previously assumed, due to its relatively high content of tocotrienols, mainly δ-T3, in different plant organs. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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15 pages, 1354 KiB

Open AccessArticle

Tocotrienols in Eleven Species of Hypericum Genus Leaves

by Danija Lazdiņa, Inga Mišina and Paweł Górnaś

Molecules 2025, 30(3), 662; https://doi.org/10.3390/molecules30030662 - 2 Feb 2025

Cited by 10 | Viewed by 967

Abstract

Saint John’s worts or goatweeds are mostly perennial flowering plants in the Hypericaceae family, formerly under the Clusiaceae family. Teas and macerations of the plants are common in traditional medicines and modern depression and cancer therapies. The most notable bioactive compounds in Hypericum are hyperforin and hypericin. While Hypericum contains a variety of carotenoid and phenolic compounds, which are well documented, there is little available information on tocopherols and almost none on tocotrienols. Considering the frequency of tocotrienol derivatives in Clusiaceae species, this study investigates and reports the presence of tocotrienols in eleven Hypericum species’ leaves: H. hircinum, H. hookerianum, H. calycinum, H. xylosteifolium, H. densifolium, H. prolificum, H. kalmianum, H. frondosum, H. olympicum, and two hybrids: H. × moserianum and H × ‘Rowallane’. Eight tocopherol and tocotrienol forms (α, β, γ, δ) were detected in the leaves, predominantly containing α-tocopherol. Tocotrienol content was most significant in Myriandra section species and was highest in H. prolificum (22.90 ± 0.63 mg 100 g⁻¹), while the highest tocotrienol proportion was observed in H. × ‘Rowallane’ (54.12% of total tocochromanols) and H. prolificum (37.27% of total tocochromanols). The results demonstrated significant tocochromanol accumulation in Hypericum leaves. Full article

(This article belongs to the Special Issue Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 2nd Edition)

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