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

Deadline for manuscript submissions: closed (20 February 2025) | Viewed by 13039

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Dr. Katarzyna Pacyga

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Department of Environment Hygiene and Animal Welfare, Faculty of Biology and Animal Science, Wroclaw University of Environmental and Life Sciences, 50-375 Wroclaw, Poland
Interests: plant extract; bioactive compounds; natural products
Special Issues, Collections and Topics in MDPI journals

Dr. Anna Duda-Madej

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Department of Microbiology, Faculty of Medicine, Wroclaw Medical University, Chałubińskiego 4, 50-368 Wrocław, Poland
Interests: flavonoid; natural compounds; biological activity; anticancer activity; antioxidant activity; chalcone; multidrug-resistant pathogens; food science; antimicrobial agents; cytotoxicity assays; amyloid; Crohn’s disease; AIEC; biofilm
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Plants are a notable source of natural chemicals, with different structural and biological features that exhibit multifarious mechanisms of action. Various plant species contain myriad secondary metabolites that greatly influence their competitiveness in the environment and protection against adverse growth conditions. These substances are also known to greatly benefit humans and animals.

This Special Issue welcomes papers that address all the aspects related to natural products containing highly efficient and safe substances with long-term health effects. Manuscripts that facilitate the development and application of innovative products will be considered.

Dr. Katarzyna Pacyga
Dr. Anna Duda-Madej
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

fungi
plants
extraction methods
bioactive compounds
natural products
application

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Published Papers (10 papers)

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Research

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15 pages, 3853 KiB

Open AccessArticle

In Silico Discovery of a Novel Natural Product Targeting PI3Kα for the Treatment of Head and Neck Squamous Cell Carcinoma

by Wenqing Jia and Xianchao Cheng

Int. J. Mol. Sci. 2025, 26(8), 3565; https://doi.org/10.3390/ijms26083565 - 10 Apr 2025

Viewed by 233

Abstract

Head and neck squamous cell carcinoma (HNSCC) remains a major health burden, with abnormal activation of phosphatidylinositol 3-kinase alpha (PI3Kα) strongly implicated in its pathogenesis. Targeting PI3Kα represents a promising therapeutic strategy. In this study, we employed structure-based virtual screening to identify natural small-molecule inhibitors of PI3Kα. A total of 12,800 molecules were screened, and five compounds were selected for further evaluation based on binding affinity and interaction patterns. Pharmacokinetic properties were assessed using ADMET predictions, and molecular dynamics (MD) simulations were conducted to validate the binding stability. Among the candidates, Apigetrin demonstrated favorable ADMET properties, a high safety profile, and stable binding within the ATP-binding pocket of PI3Kα. These findings suggest that Apigetrin is a promising natural PI3Kα inhibitor with potential therapeutic relevance for HNSCC. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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29 pages, 16189 KiB

Open AccessArticle

Comparative Study of Chaga (Inonotus obliquus) Dietary Supplements Using Complementary Analytical Techniques

by Coleton Windsor, Anna E. Kreynes, Jeff S. Chilton, William A. Chioffi, Arun Krishnamurthy and Melissa Ishii

Int. J. Mol. Sci. 2025, 26(7), 2970; https://doi.org/10.3390/ijms26072970 - 25 Mar 2025

Viewed by 1296

Abstract

Chaga (Inonotus obliquus) is an increasingly used natural product in botanical dietary supplements, valued for its bioactive compounds. However, inconsistent standardized analytical methods raise concerns over product authenticity, mislabeling, and quality control. This study employs a multi-analytical approach to differentiate wildcrafted chaga canker from North American chaga dietary supplements, particularly those containing mycelia fermented grain products. High-Performance Thin-Layer Chromatography (HPTLC), Liquid Chromatography with Evaporative Light Scattering Detection (LC-ELSD) or Photo/Diode Array Detection (LC-PDA/DAD), Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry (LC-QToF-MS), Nuclear Magnetic Resonance (NMR) spectroscopy, UV-Vis spectrophotometry, and iodine-starch assays were used to evaluate key markers, including triterpenoids, polysaccharides, and melanin. Whole chaga canker contained triterpenoids (inotodiol, trametenolic acid) and phenolics, like osmundacetone, while melanin absorbance at 500 nm differentiated it from fermented grain products. β-Glucan quantification and iodine-starch assays confirmed starch-rich composition in fermented grains and its absence in authentic chaga canker. NMR fingerprinting and LC-QToF-MS metabolomics demonstrated stark compositional deviations between wildcrafted chaga canker, I. obliquus mycelium, and fermented grain products. By integrating complementary techniques, we establish a framework that can reliably distinguish genuine chaga canker from misrepresented products, ensuring consumer safety and fostering trust in the functional mushroom, canker, and mycelium markets. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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26 pages, 8606 KiB

Open AccessArticle

Tiliroside from Lagopsis supina Ameliorates Myocardial Ischemia Injury in Zebrafish by Activating the kdr-Mediated PI3K-Akt and MAPK Signaling Pathways

by Yuqing Dong, Xiaoyi Xia, Miaoyunhuan Wang, Jiahao Yu, Lizhen Wang, Li Yang, Kechun Liu, Junwei He and Xiaobin Li

Int. J. Mol. Sci. 2025, 26(5), 2313; https://doi.org/10.3390/ijms26052313 - 5 Mar 2025

Viewed by 597

Abstract

Lagopsis supina (Steph. ex. Willd.) Ikonn.-Gal., an ancient Chinese herbal medicine, is traditionally used to treat blood stasis diseases such as myocardial ischemia (MI). However, its pharmacodynamics substances of the anti-MI effect and their potential mechanisms remain unclear. This study aims to elucidate the pharmacodynamics effects of L. supina against MI and reveal their underlying mechanisms in zebrafish. LSD fraction was screened out for anti-MI active fraction from L. supina by isoprenaline hydrochloride (ISO)-induced zebrafish. It could increase the stroke volume, ejection fraction, and ventricular short-axis systolic rate in the zebrafish model. A total of 30 compounds (Nos. 1–30) were isolated and identified from LSD by various chromatographic techniques and nuclear magnetic resonance spectroscopy. Among them, six compounds, including three lignin compounds (Nos. 15, 16, and 18) and three flavonoid glycosides (Nos. 14, 25, and 26), showed noticeable anti-MI activities, and tiliroside (No. 25) was more active. Molecular docking indicated that tiliroside has a strong binding ability with the proteins KDR, PI3K, Akt, Erk, p38, Bcl-2, Bax, and Caspase3. In the end, the results of RT-qPCR manifested that tiliroside markedly upregulated expression levels of genes kdr, pik3cb, akt2, mapk1, mapk11, mapk14, and bcl-2b and prominently downregulated expression levels of genes bax and caspase3. According to the above results, tiliroside activated the kdr-mediated PI3K-Akt and MAPK signaling pathways to exert the anti-MI activity. These discoveries give a scientific basis for applying L. supina in MI treatment and suggest new avenues for developing tiliroside as a candidate for MI therapy. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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12 pages, 4261 KiB

Open AccessCommunication

Momordica charantia Extract Ameliorates Melanoma Cell Proliferation and Invasion into Mouse Lungs by Suppressing PAX3 Expression

by Keiichi Hiramoto and Hirotaka Oikawa

Int. J. Mol. Sci. 2024, 25(23), 12800; https://doi.org/10.3390/ijms252312800 - 28 Nov 2024

Viewed by 937

Abstract

Melanomas, which develop on malignant transformations of melanocytes, are highly malignant and prone to metastasis; therefore, effective drugs are required. The Momordica charantia (MC) extract has been shown to suppress cancer cell proliferation and invasion; however, the effect of the MC extract on melanoma in living organisms remains unclear. In this study, we investigated the mechanism underlying the amelioration of melanoma cell extravasation into mouse lungs by the MC extract. Male C57BL/6j mice (aged 8 weeks) were injected with B16 melanoma cells (1 × 10⁵ cells/mouse). Subsequently, they were orally administered the MC extract daily for 2 weeks; mouse lung samples were obtained on the final day and analyzed. The MC extract ameliorated melanoma proliferation and infiltration into the lungs caused by melanoma cell treatment. It also increased phosphatase and tensin homolog deletion from chromosome 10 and suppressed paired box gene 3 (PAX3) and the phosphatidylinositol trisphosphate/RAC-alpha serine/threonine-protein kinase/mammalian target of rapamycin complex 1 signaling. Furthermore, it decreased microphthalmia-associated transcription factors and induced the suppression of cyclin-dependent kinase 2, hepatocyte growth factor receptor, B-cell/CLL lymphoma 2, and Ras-related proteins. Our findings suggest that the MC extract suppresses tumor survival genes by regulating PAX3, thereby ameliorating melanoma proliferation and invasion. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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18 pages, 2582 KiB

Open AccessArticle

Biosynthesis of Phenolic Compounds of Medicago truncatula After Inoculation with Selected PGPR Strains

by Anna Kisiel, Tymoteusz Miller, Adrianna Łobodzińska and Kinga Rybak

Int. J. Mol. Sci. 2024, 25(23), 12684; https://doi.org/10.3390/ijms252312684 - 26 Nov 2024

Viewed by 674

Abstract

The phenylpropanoid biosynthesis pathway is involved in the response of plants to stress factors, including microorganisms. This paper presents how free-living strains of rhizobacteria Pseudomonas brassicacearum KK5, P. corrugata KK7, Paenibacillus borealis KK4, and the symbiotic strain Sinorhizobium meliloti KK13 affect the expression of genes encoding phenylalanine ammonia-lyase (PAL), the activity of this enzyme, and the production of phenolic compounds in Medicago truncatula. Seedlings were inoculated with rhizobacteria, then at T0, T24, T72, and T168 after inoculation, the leaves and roots were analyzed for gene expression, enzyme activity, and the content of phenolic compounds. All bacteria affected PAL gene expression, in particular, MtPAL2, MtPAL3, and MtPAL4. Pseudomonas strains had the greatest impact on gene expression. The inoculation affected PAL activity causing it to increase or decrease. The most stimulating effect on enzyme activity was observed 168 h after inoculation. A varied effect was also observed in the case of the content of phenolic compounds. The greatest changes were observed 24 h after inoculation, especially with the KK7 strain. The influence of the studied rhizobacteria on the biosynthesis of phenolic compounds at the molecular level (expression of MtPAL genes) and biochemical level (PAL activity and content of phenolic compounds) was confirmed. The MtPAL3 gene underwent the most significant changes after inoculation and can be used as a marker to assess the interaction between M. truncatula and rhizobacteria. The Pseudomonas strains had the greatest influence on the biosynthesis pathway of phenolic compounds. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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27 pages, 9656 KiB

Open AccessArticle

Assessment of the Antioxidant and Photoprotective Properties of Cornus mas L. Extracts on HDF, HaCaT and A375 Cells Exposed to UVA Radiation

by Martyna Zagórska-Dziok, Agnieszka Mokrzyńska, Aleksandra Ziemlewska, Zofia Nizioł-Łukaszewska, Ireneusz Sowa, Marcin Feldo and Magdalena Wójciak

Int. J. Mol. Sci. 2024, 25(20), 10993; https://doi.org/10.3390/ijms252010993 - 12 Oct 2024

Cited by 1 | Viewed by 1612

Abstract

The influence of UV radiation on skin discoloration, skin aging and the development of skin cancer is widely known. As a part of this study, the effect of extracts from three varieties of Cornus mas L. (C. mas L.) on skin cells exposed to UVA radiation was assessed. The analyses were performed on both normal and cancer skin cells. For this purpose, the potential photoprotective effects of the obtained extracts (aqueous and ethanolic) was assessed by performing two cytotoxicity tests (Alamar blue and Neutral red). Additionally, the antioxidant capacity was compared using three different assays. The 2′,7′-dichlorodihydrofluorescein diacetate (H₂DCFDA) probe was used to evaluate the intracellular level of free radicals in cells exposed to the simultaneous action of UVA radiation and dogwood extracts. Additionally, the ability to inhibit excessive pigmentation was determined by assessing the inhibition of melanin formation and tyrosinase activity. The obtained results confirmed the strong antioxidant properties of dogwood extracts and their photoprotective effect on normal skin cells. The ability to inhibit the viability of melanoma cells was also observed. Additionally, a reduction in oxidative stress in skin cells exposed to UVA radiation and a strong inhibition of melanin formation and tyrosinase activity have been demonstrated. This study shows that dogwood extract could be a valuable cosmetic raw material that can play both a photoprotective and antihyperpigmentation role in cosmetic preparations. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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27 pages, 3717 KiB

Open AccessArticle

Antioxidant and Antibacterial Activities of Selected Medicinal Plants from Addis Ababa against MDR-Uropathogenic Bacteria

by Mebrahtu Eyasu, Juana Benedí, José Antonio Romero and Sagrario Martín-Aragón

Int. J. Mol. Sci. 2024, 25(19), 10281; https://doi.org/10.3390/ijms251910281 - 24 Sep 2024

Cited by 3 | Viewed by 1621

Abstract

This study determined the antioxidant and antibacterial activities of Thymus schimperi (Ts), Rhamnus prinoides (Rp), and Justicia schimperiana (Js) from Addis Ababa against MDR-Uropathogenic bacteria. Accordingly, Thymus schimperi had the highest total phenolic (TPC), flavonoid (TFC) and proanthocyanidin content. In Ts, the GC-MS analyses predicted 14 bioactive compounds. And among these, hexanedioic acid, bis(2-ethylhexyl) ester, thymol, and o-cymen-5-ol were the most predominant compounds, respectively. Six compounds were also predicted in Rp, where hexanedioic acid, bis(2-ethylhexyl) ester, β-D-glucopyranoside, methyl, and desulphosinigrin were the predominant, respectively. Whereas in the Js extract, five bioactive compounds were predicted, with hexanedioic acid, mono (2-ethylhexyl) ester, debrisoquine, and 8,11,14-heptadecatrienoate, methyl ester being predominant compounds, respectively. The extracts’ TPC showed a strong negative correlation with the DPPH (2,2-diphenyl-1-picrylhydrazyl) assay (r = −0.999; p = 0.023). In addition, the TFC correlated significantly with the ABTS (2,2′-azino-di-(3-ethylbenzthiazoline sulfonic acid)) assay (r = 0.999; p = 0.032). Thymus schimperi showed the highest antibacterial activity against clinical isolates of Escherichia coli and Klebsiella pneumoniae ESBL at 1000 mg/mL, and Ts had the lowest MIC (4 mg/mL) among evaluated extracts against E. coli (ATCC25922). In conclusion, Ts and Rp possess higher predicted bioactive molecules, including antioxidant and antibacterial activities, which are potentially useful in treating urinary tract infections. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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13 pages, 3096 KiB

Open AccessArticle

Green Extraction of Depsidones and Depsides from Hypogymnia physodes (L.) Nyl. Using Natural Deep Eutectic Solvents

by Izabela Baczewska, Maciej Strzemski, Marcin Feldo, Agnieszka Hanaka and Sławomir Dresler

Int. J. Mol. Sci. 2024, 25(10), 5500; https://doi.org/10.3390/ijms25105500 - 17 May 2024

Cited by 3 | Viewed by 1468

Abstract

Various studies have shown that Hypogymnia physodes are a source of many biologically active compounds, including lichen acids. These lichen-specific compounds are characterized by antioxidant, antiproliferative, and antimicrobial properties, and they can be used in the cosmetic and pharmaceutical industries. The main aim of this study was to optimize the composition of natural deep eutectic solvents based on proline or betaine and lactic acid for the extraction of metabolites from H. physodes. The design of the experimental method and the response surface approach allowed the optimization of the extraction process of specific lichen metabolites. Based on preliminary research, a multivariate model of the experiment was developed. For optimization, the following parameters were employed in the experiment to confirm the model: a proline/lactic acid/water molar ratio of 1:2:2. Such a mixture allowed the efficient extraction of three depsidones (i.e., physodic acid, physodalic acid, 3-hydroyphysodic acid) and one depside (i.e., atranorin). The developed composition of the solvent mixtures ensured good efficiency when extracting the metabolites from the thallus of H. physodes with high antioxidant properties. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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Review

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26 pages, 1576 KiB

Open AccessReview

Nanotechnology Meets Phytotherapy: A Cutting-Edge Approach to Treat Bacterial Infections

by Katarzyna Pacyga, Paweł Pacyga, Emilia Szuba, Szymon Viscardi, Ewa Topola and Anna Duda-Madej

Int. J. Mol. Sci. 2025, 26(3), 1254; https://doi.org/10.3390/ijms26031254 - 31 Jan 2025

Viewed by 955

Abstract

The increasing prevalence of bacterial infections and the rise in antibiotic resistance have prompted the search for alternative therapeutic strategies. One promising approach involves combining plant-based bioactive substances with nanoparticles, which have demonstrated improved antimicrobial activity compared to their free forms, both in vitro, in vivo, and in clinical studies. This approach not only improves their stability but also enables targeted delivery to bacterial cells, reducing side effects and minimising the risk of resistance development, leading to more effective treatments. This narrative review explores the benefits of combining bioactive plant compounds (berberine, catechin, chelerythrine, cinnamaldehyde, ellagic acid, proanthocyanidin, and sanguinarine) with nanoparticles for the treatment of bacterial infections (caused by Staphylococcus aureus, Enterococcus spp., Klebsiella pneumoniae, Acinetobacter baumannii, Escherichia coli, Serratia marcescens, and Pseudomonas aeruginosa), highlighting the potential of this approach to overcome the limitations of traditional antimicrobial therapies. Ultimately, this strategy offers a promising alternative in the fight against resistant bacterial strains, paving the way for the development of more effective and sustainable treatments. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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22 pages, 2567 KiB

Open AccessReview

Gastrodin, a Promising Natural Small Molecule for the Treatment of Central Nervous System Disorders, and Its Recent Progress in Synthesis, Pharmacology and Pharmacokinetics

by Yanan Dai, Weikang Ban and Zhihong Yang

Int. J. Mol. Sci. 2024, 25(17), 9540; https://doi.org/10.3390/ijms25179540 - 2 Sep 2024

Cited by 5 | Viewed by 2391

Abstract

Gastrodia elata Blume is a traditional medicinal and food homology substance that has been used for thousands of years, is mainly distributed in China and other Asian countries, and has always been distinguished as a superior class of herbs. Gastrodin is the main active ingredient of G. elata Blume and has attracted increasing attention because of its extensive pharmacological activities. In addition to extraction and isolation from the original plant, gastrodin can also be obtained via chemical synthesis and biosynthesis. Gastrodin has significant pharmacological effects on the central nervous system, such as sedation and improvement of sleep. It can also improve epilepsy, neurodegenerative diseases, emotional disorders and cognitive impairment to a certain extent. Gastrodin is rapidly absorbed and widely distributed in the body and can also penetrate the blood–brain barrier. In brief, gastrodin is a promising natural small molecule with significant potential in the treatment of brain diseases. In this review, we summarised studies on the synthesis, pharmacological effects and pharmacokinetic characteristics of gastrodin, with emphasis on its effects on central nervous system disorders and the possible mechanisms, in order to find potential therapeutic applications and provide favourable information for the research and development of gastodin. Full article

(This article belongs to the Special Issue Bioactive Compounds of Natural Origin)

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