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Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants

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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: 31 July 2026 | Viewed by 11200

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Special Issue Editors

Dr. Valdimaras Janulis

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Department of Pharmacognosy, Faculty of Pharmacy, Lithuanian University of Health Sciences, LT-50162 Kaunas, Lithuania
Interests: secondary metabolites; analysis; extraction; biological activity; application

Dr. Mindaugas Liaudanskas

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Department of Pharmacognosy, Lithuanian University of Health Sciences, LT-50162 Kaunas, Lithuania
Interests: antioxidant activity; natural products; plant extracts; phenolic compounds; triterpenic compounds
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Dr. Kristina Zymonė

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1. Laboratory of Biopharmaceutical Research, Institute of Pharmaceutical Technologies, Lithuanian University of Health Sciences, Sukileliu Av. 13, LT-50162 Kaunas, Lithuania
2. Department of Analytical and Toxicological Chemistry, Faculty of Pharmacy, Lithuanian University of Health Sciences, Sukileliu Av. 13, LT-50162 Kaunas, Lithuania
Interests: plant material; chemical composition; analysis; spectrophotometry; HPLC; method development and validation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The biological effects of raw plant materials and plant extracts are determined by their phytochemical composition. Qualitative and quantitative composition of secondary metabolites could be different depending on environmental and genetic factors. Phytochemical analysis and selecting an appropriate analysis method is one of the crucial stages, as the composition of secondary metabolites derived from plants is a very important parameter assessing the quality of raw plant material as well as products made from them. Knowledge of the composition of secondary metabolites of raw plant materials allows us to assess the possibilities to apply the raw materials or their extracts as well as to isolate biologically active compounds containing fractions, taking into account the target biological effect. Isolation, phytochemical analysis, and studies of the biological activities of secondary metabolites derived from plants are of interest to scientists and the public. The results of comprehensive studies of biologically active compounds provide new detailed data that can be used to develop safe and effective products.

This Special Issue invites papers focusing on the isolation of secondary metabolites using different extraction methods; phytochemical analyses of plant extracts, their fractions, or individual secondary metabolites; and studies on their biological activities.

Dr. Valdimaras Janulis
Dr. Mindaugas Liaudanskas
Dr. Kristina Zymonė
Guest Editors

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Keywords

isolation
analysis
phytochemical composition
biological activity

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Published Papers (6 papers)

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Research

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31 pages, 6859 KB

Open AccessArticle

Beyond α-Glucosidase and α-Amylase Inhibition: Integrated In Vitro and Multi-Scale In Silico Insights into the Antidiabetic and Antioxidant Mechanisms of Oxalis corniculata L. Aerial Parts

by Thi-Van-Anh Nguyen, Duong Quang Quy, Nguyen Thanh Tung, Nguyen Thu Huyen, Pham Le Minh, Nguyen T. Minh Huyen, Tue-Tam Ho, Nguyen Thi Thu Ha, Gerardo M. Casanola-Martin, Bakhtiyor Rasulev and Hai Pham-The

Molecules 2026, 31(4), 630; https://doi.org/10.3390/molecules31040630 - 12 Feb 2026

Cited by 1 | Viewed by 532

Abstract

Diabetes mellitus is a major global health concern associated with severe metabolic and cardiovascular complications. This study evaluated the antidiabetic and antioxidant activities of Oxalis corniculata L. aerial parts, with a focus on α-glucosidase and α-amylase inhibition, using a combination of in vitro assays and in silico analyses. Among the tested fractions, the ethyl acetate fraction exhibited the strongest inhibitory activity against both enzymes, with IC₅₀ values of 0.097 and 0.015 mg/mL for α-glucosidase and α-amylase, respectively, surpassing those of the reference drug, acarbose. This fraction also demonstrated potent antioxidant activity, with IC₅₀ values of 0.025 and 0.020 mg/mL in DPPH and ABTS assays, respectively. To elucidate the underlying mechanisms beyond digestive enzyme inhibition, bioactive constituents were screened and evaluated using network pharmacology, molecular docking, molecular dynamics simulations, and density functional theory (DFT) calculations. Molecular docking and dynamic simulations confirmed stable and energetically favorable interactions with α-glucosidase and α-amylase. Network pharmacology analysis revealed that the antidiabetic effects of O. corniculata involve modulation of insulin resistance-related pathways, particularly PI3K/Akt signaling, GLUT4 translocation, and inflammation-associated targets, alongside regulation of oxidative stress through redox-related enzymes. Complementary DFT analysis provided molecular-level insights into the antioxidant mechanisms, highlighting favorable electronic properties that support efficient radical scavenging. Overall, this integrated experimental–computational study provided valuable evidence of O. corniculata aerial parts as a promising multi-target phytotherapeutic candidate for diabetes management, extending its therapeutic relevance beyond α-glucosidase and α-amylase inhibition. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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23 pages, 4080 KB

Open AccessArticle

Invasive Goldenrod (Solidago gigantea Aiton) as a Source of Natural Bioactive Antimicrobial, Insecticidal, and Allelopathic Compounds

by Elżbieta Gębarowska, Jacek Łyczko, Anna Kmieć, Paulina Bączek, Kamila Twardowska and Bogdan Stępień

Molecules 2026, 31(1), 126; https://doi.org/10.3390/molecules31010126 - 29 Dec 2025

Cited by 2 | Viewed by 677

Abstract

Goldenrod (Solidago gigantea Aiton) is a highly invasive species in Europe (e.g., Poland, Germany, and the Czech Republic) whose secondary metabolites can serve as potential sources of bioactive compounds. This study evaluated the phytochemical profile of S. gigantea extracts and evaluated their antibacterial, insecticidal, and phytotoxic activities. The extracts were found to be rich in flavonoids (TFC = 101 mg QE/g) and phenolics (TPC = 175 mg GAE/g), with chlorogenic acid and rutin as dominant constituents. Strong antibacterial activity was observed against Gram-positive bacteria, particularly Staphylococcus spp. (MIC₉₀ = 2.3 mg/mL; MBC = 5 mg/mL), while Gram-negative bacteria were less sensitive, with moderate susceptibility in Rhizobium radiobacter and Pseudomonas syringae. The extract exhibited fungistatic activity against all tested filamentous fungi, with Fusarium species being the most sensitive (49–56% growth inhibition at 10 mg/mL). Insecticidal assays demonstrated significant mortality of Tribolium confusum adults at 2.5–7.0 mg/mL and feeding inhibition at concentrations as low as 0.5 mg/mL. Seedling growth tests showed dose-dependent effects—from mild suppression to moderate stimulation, varying by plant species. Foliar application revealed both stimulatory and inhibitory effects, with the strongest biomass reduction in cress at 10 mg/mL (−45%). These findings indicate that S. gigantea extracts possess potent antibacterial, antifungal, insecticidal, and allelopathic activities. Their concentration-dependent effects on pathogens and plants highlight potential applications in sustainable agriculture, including natural crop protection and integrated pest management. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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22 pages, 8519 KB

Open AccessArticle

RNA-Seq Analysis of MCF-7 Breast Cancer Cells Treated with Methyl Gallate Isolated from the Rhizomes of Nymphaea Odorata L. Shows Upregulation of Apoptosis, Autophagy, and Unfolded Protein Canonical Pathways

by Nishikant A. Raut, Pinal N. Kanabar, Mark Maienschein-Cline, Nina S. Los, Zarema Arbieva, Temitope O. Lawal, Shitalben Patel and Gail B. Mahady

Molecules 2025, 30(14), 3022; https://doi.org/10.3390/molecules30143022 - 18 Jul 2025

Cited by 2 | Viewed by 1921

Abstract

The effects of a methanol extract of Nymphaea odorata (MeNO) rhizomes, its fractions and the active compound (methyl gallate, MeG) were investigated in estrogen receptor-positive (ER+) breast cancer cell lines MCF-7 and T47-D:A18, as well as ER-negative line SKBr3. Cell viability and cytotoxicity were determined using CellTiter-Glo^® 2.0 assays at concentrations ranging from 1 to 100 μg/mL. Caspase activity and apoptosis were determined using Caspase-Glo^® 3/7, Caspase-Glo^® 8, and ApoTox-Glo™ triplex assays, as well as qPCR. Total RNA was isolated from MCF-7 cells treated with MeG. RNA-seq libraries were prepared using a Universal Plus mRNASeq kit, and sequencing was performed on a NovaSeq 6000. MeNO inhibited the growth of MCF-7 cells with an IC₅₀ of 14.1 μg/mL, as well as T47-D:A18 (IC₅₀ of 25.6 μg/mL) and SKBr3 cells (IC₅₀ of 35.5 μg/mL). Bioassay-guided fractionation of MeNO in MCF-7 cells identified the active fraction containing one compound, namely methyl gallate (MeG). MeG had an IC₅₀ of 8.6 μg/mL in MCF-7 cells. Transcriptomic analysis of MeG-treated MCF-7 cells showed differential expression of 10,634 genes, with 5643 upregulated and 4991 downregulated (FDR < 0.05). Ingenuity pathway analysis revealed the involvement of 43 canonical pathways, with the top upregulated pathways including apoptosis, autophagy, and the unfolded protein response pathways. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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17 pages, 2601 KB

Open AccessArticle

Biosynthesis of Silver Nanoparticles via Medusomyces gisevii Fermentation with Origanum vulgare L. Extract: Antimicrobial Properties, Antioxidant Properties, and Phytochemical Analysis

by Aiste Balciunaitiene, Syeda Hijab Zehra, Mindaugas Liaudanskas, Vaidotas Zvikas, Jonas Viskelis, Yannick Belo Nuapia, Arturas Siukscius, Pradeep Kumar Singh, Valdimaras Janulis and Pranas Viskelis

Molecules 2025, 30(8), 1706; https://doi.org/10.3390/molecules30081706 - 10 Apr 2025

Cited by 7 | Viewed by 1683

Abstract

Silver nanoparticles belong to a highly versatile group of nanomaterials with an appealing range of potential applications. In the realm of antimicrobial and antioxidant application, silver nanoparticles (AgNPs) exhibit auspicious capabilities. This research, for the very first time, endeavors to carry out biosynthesis of AgNPs coupled with fermentation using Medusomyces gisevii and Origanum vulgare L. (O. vulgare) plant species. Fermentation (F) via Medusomyces gisevii is responsible for chemical, physical, biological, and electrochemical processes. During in vitro study of antioxidant activity, fermented O. vulgare herb extract showed strong reductive activity as evaluated by the cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant power (FRAP), and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS•+) assay, with a value of 1.45 ± 0.048 mmol TE/g, 0.95 ± 0.04 mmol TE/g, and 0.59 ± 0.023 mmol TE/g, respectively. The highest antimicrobial activity was shown by Staphylococcus aureus in the inhibition zone, with values of 1.40 ± 0.12 mm of OrV and of 10.30 ± 0.04 mm and 11.54 ± 0.10 mm for OrV-AgNPs and OrV-F-AgNPs, respectively. Analysis of phenolic compounds revealed that the highest total amount of the apigenin, 87.78 µg/g, was detected in OrV-F-AgNPs and the lowest amount, 16.56 µg/g, in OrV-AgNPs. Moreover, in OrV-F-AgNPs, the collective amount of proanthocyanidins, hydroxycinnamic, and flavonoids was prominently high in all cases, i.e., 145.00 ± 0.02 mg EE/g DW, 2.86 ± 0.01 mg CAE/g DW, and 0.55 ± 0.01 mg RE/g DW, respectively, as compared to the original extract (102.1 ± 0.03 mg EE/g DW, 2.78 ± 0.02 mg CAE/g DW, and 0.47 ± 0.01 mg RE/g DW, respectively). During the characterization of biosynthesized nanoparticles by scanning electron microscopy (SEM), AgNPs demonstrated a uniform spherical shape with even distribution. The sample’s elemental composition was confirmed with a signal of 3.2 keV using energy-dispersive X-ray spectroscopy (EDS) analysis. Transmission electron microscopy (TEM) analysis showed silver nanoparticles that were round and spherical in shape in both stacked and congested form, with a size range of less than 30 nm. Thus, this green and sustainable synthesis of AgNPs, a blend of Medusomyces gisevii and O. vulgare herbal extract, has adequate potential for increased antimicrobial and antioxidant activity. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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Review

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20 pages, 2893 KB

Open AccessReview

Breast Cancer Cytochromes P450: Chemopreventive and/or Therapeutic Targets for Naturally Occurring Phytochemicals

by Hanna Szaefer, Barbara Licznerska, Hanna Sobierajska and Wanda Baer-Dubowska

Molecules 2025, 30(15), 3079; https://doi.org/10.3390/molecules30153079 - 23 Jul 2025

Cited by 5 | Viewed by 2396

Abstract

Estrogens are considered the most important risk factor for the development of breast cancer. Therefore, attempts are being made to reduce their level through diminished synthesis on one hand and to protect against the formation of DNA-damaging estrogen metabolites on the other. Cytochromes P450 (CYPs) play key roles in estrogen synthesis and catabolism, leading to potentially carcinogenic metabolites. CYP19 (aromatase) catalyzes the conversion of androgens to estrogens. The estrogen receptor-dependent pathway induces cell growth. CYP1 family enzymes, particularly CYP1B1, are involved in the redox cycling of estrogen metabolites and the subsequent estrogen–DNA adducts formation. Naturally occurring phytochemicals of different classes were shown to modulate the CYP expression and activity in cell-free systems or breast cancer cells. One of the most promising CYP19 inhibitors is chrysin (flavone), while stilbenes seem to be the most effective CYP1B1 inhibitors. In most cases, their effect is not specific. Therefore, different approaches are made to find the best candidate for the drug prototype of a new therapeutic or chemopreventive agent and to improve its pharmacokinetic parameters. This review presents and discusses the possible effects on major CYPs involved in estrogen metabolism by phytochemicals from the most investigated classes, namely flavonoids, stilbenes, and glucosinolates breakdown products. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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38 pages, 2216 KB

Open AccessReview

Mediterranean Basin Erica Species: Traditional Uses, Phytochemistry and Pharmacological Properties

by Khadijah A. Jabal, Maria Pigott, Helen Sheridan and John J. Walsh

Molecules 2025, 30(12), 2616; https://doi.org/10.3390/molecules30122616 - 17 Jun 2025

Cited by 6 | Viewed by 3103

Abstract

Erica species native to the Mediterranean basin are the principal Ericas that have found use in traditional medicine. Examples include treatments for urinary tract disorders, inflammatory conditions, gastrointestinal ailments and weight loss. This review critically evaluates the ethnobotanical usage, phytochemical profiles and pharmacological potential of the Mediterranean Erica species, including Erica arborea L., Erica multiflora L. and Erica manipuliflora Salisb. A wide spectrum of bioactive secondary metabolites has been identified across these species, notably pentacyclic triterpenes (e.g., lupeol, ursolic acid and oleanolic acid) and polyphenolics (e.g., myricetin and quercetin glycosides). Extracts of these species have demonstrated antioxidant, anti-inflammatory, analgesic, antimicrobial and diuretic activities in vitro and/or in vivo, providing pharmacological support for traditional uses. Phytochemical profiles vary by species, plant part, geography and extraction technique. Filsuvez^®, comprising pentacyclic triterpenes from birch bark, has clinical approval for the treatment of partial thickness wounds associated with dystrophic and junctional epidermolysis bullosa. The undoubted reservoir of pentacyclic triterpenes and flavonoid glycosides in Mediterranean Erica species warrants further comprehensive mechanistic studies, toxicological evaluations and clinical validation. Full article

(This article belongs to the Special Issue Isolation, Analysis, and Biological Activities of Secondary Metabolites Derived from Plants)

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