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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: 20 July 2025 | Viewed by 10881

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Special Issue Editors

Prof. Dr. Ana Paula Coelho Duarte

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Guest Editor

Health Sciences Research Centre, Universidade da Beira Interior, Covilha, Portugal
Interests: phytochemistry; pharmacognosy; biotechnology applied to lignocellulosic materials; phenolic compounds; biological activities; cannabis
Special Issues, Collections and Topics in MDPI journals

Dr. Ângelo Luís

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Guest Editor

CICS-UBI Health Sciences Research Centre, University of Beira Interior, Covilhã, Portugal
Interests: plant extracts; essential oils; polyphenols; antioxidant and antimicrobial properties; functional films
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue, entitled “Recent Advances in Medicinal Plants and Natural Products”, aims to explore the latest research and innovations in the field of natural medicine. By highlighting groundbreaking studies and discoveries, we aim to showcase the therapeutic potential of medicinal plants and natural compounds. This Special Issue will cover a wide range of topics, including the identification of novel bioactive substances, advancements in extraction and analysis techniques, and the development of plant-based treatments for various diseases. Contributions from leading experts will provide insights into the molecular mechanisms underlying the medicinal properties of natural products, fostering a deeper understanding of their role in modern healthcare and promoting wellbeing. This Special Issue also aims to serve as an invaluable resource for researchers, practitioners, and policymakers dedicated to the advancement of natural medicine and its integration into contemporary medical practices. Systematic reviews and meta-analyses that assess the recent advances in medicinal plants and natural products are also welcome to be submitted.

Prof. Dr. Ana Paula Coelho Duarte
Dr. Ângelo Luís
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

medicinal plants
natural products
phytochemistry
bioactive substances
medicinal properties

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Published Papers (6 papers)

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Research

37 pages, 44069 KiB

Open AccessArticle

Unveiling the Chemical Composition, Antioxidant, and Antimicrobial Potentials of Foeniculum vulgare Mill: A Combined In Vitro and In Silico Approach

by Bouchra El Moumen, Amal Bouzoubaa, Aziz Drioiche, Mohamed Eddahmouny, Omkulthom Al Kamaly, Abdelaaty Abdelaziz Shahat, Hanane Touijer, Nadia Hadi, Samira Kharchouf, Ali Cherrat, Kamal Fadili, Hajar El Ouadni, Amina Bari and Touriya Zair

Int. J. Mol. Sci. 2025, 26(10), 4499; https://doi.org/10.3390/ijms26104499 - 8 May 2025

Viewed by 354

Abstract

This study on Foeniculum vulgare Mill., derived from seeds collected in Meknes (Morocco), evaluates in vitro and in silico the therapeutic potential of its extracts and essential oil through a comprehensive analysis of its phytochemical composition, as well as its antioxidant and antimicrobial activities. Aqueous extracts (E0), hydroethanolic extract (E1) obtained via Soxhlet, decoction (E2), and essential oil (EO) obtained through hydrodistillation were analyzed using HPLC/UV-ESI-MS and GC-MS, revealing a richness in phenolic and terpenic compounds. The quantification of total polyphenols, flavonoids, and tannins in aqueous and organic extracts was performed using spectrophotometric methods. Antioxidant activity was assessed through three methods: DPPH, FRAP, and Total Antioxidant Capacity (TAC). The antimicrobial activity of the essential oil and decoction was evaluated by microdilution in microplate assays. The aqueux extract was dominated by butyl ferulate (14.33%), while hydroethanolic extract contained chlorogenic acid (14.79%) and quercetin-3-glucuronide (13%). The extract (E₂) was characterized by dihydrocaffeic acid (11.25%) and 3-O-caffeoylshikimic acid (11.08%), whereas the EO was primarily composed of fenchone (24.72%), trans-anethole (22.22%), and limonene (20.48%). Antioxidant assays (DPPH/FRAP/TAC) demonstrated decreasing efficacy as follows: EO exhibited the highest efficiency (IC₅₀ = 51.45 μg/mL), followed by E₁ (93.71 μg/mL), E₀ (212.86 μg/mL), and E₂ (397.41 μg/mL), confirming a correlation between phenolic composition and antioxidant activity. Furthermore, antimicrobial tests highlighted a pronounced fungicidal effect against Candida albicans (MIC = 3.13 mg/mL) and Aspergillus niger (6.25 mg/mL), contrasting with a more moderate inhibition of Escherichia coli and Staphylococcus aureus. Molecular docking simulations identified stable interactions between chlorogenic acid, quercetin-3-glucuronide, and microbial proteases, suggesting a synergistic inhibitory mechanism. This research validates the potential of F. vulgare as a source of bioactive molecules with promising applications in phytotherapy for managing oxidative stress and fungal infections, while emphasizing the need for clinical studies to confirm these effects in vivo. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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16 pages, 5706 KiB

Open AccessArticle

Effect of Fenugreek Extract on Testosterone Propionate-Induced Benign Prostatic Hyperplasia

by Jeong Yoon Lee, Jiyoung Bang, Jinhak Kim, Kwang-Soo Baek, Dongchan Oh and Yoo-Hyun Lee

Int. J. Mol. Sci. 2025, 26(3), 1261; https://doi.org/10.3390/ijms26031261 - 31 Jan 2025

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Abstract

Benign prostatic hyperplasia (BPH) is a noncancerous urinary disorder that is common in older adult men; however, its underlying mechanisms remain unclear. Fenugreek has some biological effects, including hyperglycemia regulation, immune response modulation, and anti-cancer properties; In this study, we investigated the ameliorative effects of fenugreek seed extract (Forceterone^® [FCT]) in a testosterone propionate (TP)-induced BPH animal model and its mechanisms in BPH-1 human prostate epithelial cells. Sprague Dawley (SD) rats were injected subcutaneously with TP (3 mg/kg) for 8 weeks to induce BPH while FCT was administered orally at 25, 50, and 100 mg/kg. In addition, BPH-1 cells were used to evaluate the inhibitory effects on cell proliferation and examine inflammatory cytokine expression. Treating rats with FCT decreased prostate weight, dihydrotestosterone (DHT) level, and proliferating cell nuclear antigen (PCNA) expression in the prostate. Furthermore, it decreased androgen receptor (AR), 5α-reductase 2, B-cell lymphoma 2 (Bcl-2), interleukin-6 (IL-6), tumor necrosis factor-alpha (TNF-α), and NF-κB expression in vitro and in vivo and increased Bcl-2-associated X protein (Bax) expression. FCT also inhibited cell proliferation dose dependently in BPH-1 cells. These findings showed the potential use of FCT as an alternative treatment for BPH. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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25 pages, 3321 KiB

Open AccessArticle

Improved Skin Barrier Function Along with Hydration Benefits of Viola yedoensis Extract, Aesculin, and Schaftoside and LC-HRMS/MS Dereplication of Its Bio-Active Components

by Sreelatha Thonthula, Sandra De Sousa, Alexis Dubuis, Samia Boudah, Richa Mehta, Akanksha Singh, Joan Eilstein, Jean-Claude Tabet, Sherluck John, Dhimoy Roy and Steve Thomas Pannakal

Int. J. Mol. Sci. 2024, 25(23), 12770; https://doi.org/10.3390/ijms252312770 - 27 Nov 2024

Cited by 1 | Viewed by 1967

Abstract

The skin hydration level is a key factor that influences the physical and mechanical properties of the skin. The stratum corneum (SC), the outermost layer of the epidermis, is responsible for the skin’s barrier function. In this study, we investigated the role of a unique composition of Viola yedoensis extract for its ability to activate CD44, a cell-surface receptor of hyaluronic acid, and aquaporin-3, a water-transporting protein, in human keratinocytes (HaCaT). An ELISA assay evaluating the protein expression levels of CD44, aquaporin-3 (AQP3), filaggrin, and keratin-10 revealed that V. yedoensis extract upregulated the levels of CD44 and AQP3 by 15% and 78%, respectively. Additionally, V. yedoensis extract demonstrated a comparative effect on water vapor flux in TEWL and lipid perturbation in DSC versus the reference, glycerin. In light of this new biological efficacy, a detailed phytochemical characterization was undertaken using an integrated LC-HRMS/MS-based metabolomics approach, which provided further insights on the chemistry of V. yedoensis. This led to the identification of 29 secondary metabolites, 14 of which are reported here for the first time, including esculetin, aesculin, apigenin and kaempferol C-glycosides, megastigmane glycosides, roseoside, platanionoside B, and an eriojaposide B isomer, along with the rare, calenduloside F and esculetin diglucoside, which are reported for the first time from the genus, Viola. Notably, two active components identified in the V. yedoensis extract, namely, aesculin and schaftoside, showed an upregulation of the protein expression of CD44 in HaCaT cells by 123% and 193% within 24 h of treatment, respectively, while aesculin increased AQP3 levels by 46%. Aesculin and schaftoside also significantly upregulated the expression of K-10 levels by 299% and 116%, which was considerably higher than sodium hyaluronate, the positive control. The rationale used to characterize the new structures is outlined along with the related biosynthetic pathways envisioned to generate roseoside and Eriojaposide B. These findings provide new molecular insights to deepen the understanding of how V. yedoensis extract, along with the biomarkers aesculin and schaftoside, restores the skin barrier and skin hydration benefits. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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22 pages, 11619 KiB

Open AccessArticle

Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction

by Jerius Nkwuda Ejeje, Emmanuel Ayodeji Agbebi, Makhosazana Siduduzile Mathenjwa-Goqo, Obinna Aru Oje, Precious Eseose Agboinghale, Ikechukwu Theophilus Ebe, Tajudeen Olabisi Obafemi, Ezekiel Adewole, Omaka N. Omaka, Sunday Amos Onikanni, Basiru Olaitan Ajiboye, Olaposi Idowu Omotuyi and Babatunji Emmanuel Oyinloye

Int. J. Mol. Sci. 2024, 25(22), 12362; https://doi.org/10.3390/ijms252212362 - 18 Nov 2024

Cited by 2 | Viewed by 1315

Abstract

Erectile dysfunction (ED) is a multifactorial social problem affecting men worldwide. While phosphodiesterase type 5 inhibitors (PDE5) like sildenafil are commonly used, they often present side effects, underscoring the need for alternative therapies. Therefore, this study investigated the potential of phytochemicals from Detarium senegalense in the management of ED. A library of phytochemicals from Detarium senegalense was generated, prepared, and interacted with six key enzymes implicated in ED, including PDE5, using the Schrödinger Maestro suite. The results identified catechin, epicatechin, and gallic acid as the leading compounds with significant binding affinities for the targeted enzymes. Catechin and epicatechin (−9.877 and −11.408 kcal/mol, respectively) exhibited comparable binding affinities to sildenafil (−11.926 kcal/mol) on PDE5. The MD simulation results also revealed superior stability and ability to maintain interaction with key amino acids at the active site of PDE5 over the entire simulation period for these compounds. These compounds also demonstrated favorable ADMET profiles over sildenafil, including high gastrointestinal absorption and no violation of Lipinski’s rule, indicating good bioavailability and drug likeness. These findings suggest that flavonoids from Detarium senegalense, especially catechin and epicatechin, have potential in the management of ED by interacting with multiple targets involved in its pathogenesis. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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14 pages, 3531 KiB

Open AccessArticle

Licochalcone D from Glycyrrhiza uralensis Improves High-Glucose-Induced Insulin Resistance in Hepatocytes

by Yu Geon Lee, Hee Min Lee, Jin-Taek Hwang and Hyo-Kyoung Choi

Int. J. Mol. Sci. 2024, 25(18), 10066; https://doi.org/10.3390/ijms251810066 - 19 Sep 2024

Cited by 2 | Viewed by 1286

Abstract

This study investigated the therapeutic potential of licochalcone D (LicoD), which is derived from Glycyrrhiza uralensis, for improving glucose metabolism in AML12 hepatocytes with high-glucose-induced insulin resistance (IR). Ultra-high-performance liquid chromatography–mass spectrometry revealed that the LicoD content of G. uralensis was 8.61 µg/100 mg in the ethanol extract (GUE) and 0.85 µg/100 mg in the hot water extract. GUE and LicoD enhanced glucose consumption and uptake, as well as Glut2 mRNA expression, in high-glucose-induced IR AML12 cells. These effects were associated with the activation of the insulin receptor substrate/phosphatidylinositol-3 kinase signaling pathway, increased protein kinase B α phosphorylation, and suppression of gluconeogenesis-related genes, such as Pepck and G6pase. Furthermore, GUE and LicoD promoted glycogen synthesis by downregulating glycogen phosphorylase. Furthermore, LicoD and GUE mitigated the downregulated expression of mitochondrial oxidative phosphorylation proteins in IR hepatocytes by activating the PPARα/PGC1α pathway and increasing the mitochondrial DNA content. These findings demonstrate the potential of LicoD and GUE as therapeutic options for alleviating IR-induced metabolic disorders by improving glucose metabolism and mitochondrial function. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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23 pages, 7409 KiB

Open AccessArticle

Computational Screening of T-Muurolol for an Alternative Antibacterial Solution against Staphylococcus aureus Infections: An In Silico Approach for Phytochemical-Based Drug Discovery

by Soham Bhattacharya, Pijush Kanti Khanra, Adrish Dutta, Neha Gupta, Zahra Aliakbar Tehrani, Lucie Severová, Karel Šrédl, Marek Dvořák and Eloy Fernández-Cusimamani

Int. J. Mol. Sci. 2024, 25(17), 9650; https://doi.org/10.3390/ijms25179650 - 6 Sep 2024

Cited by 5 | Viewed by 1736

Abstract

Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance to existing antibiotics and their limited efficacy underscores the urgent need to identify new antibacterial agents with low toxicity to effectively combat various S. aureus infections. Hence, in this study, we have screened T-muurolol for possible interactions with several S. aureus-specific bacterial proteins to establish its potential as an alternative antibacterial agent. Based on its binding affinity and interactions with amino acids, T-muurolol was identified as a potential inhibitor of S. aureus lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, and ribosome protection proteins tetracycline resistance determinant (RPP TetM), which indicates its potentiality against S. aureus and its multi-drug-resistant strains. Also, T-muurolol exhibited good antioxidant and anti-inflammatory activity by showing strong binding interactions with flavin adenine dinucleotide (FAD)-dependent nicotinamide adenine dinucleotide phosphate (NAD(P)H) oxidase, and cyclooxygenase-2. Consequently, molecular dynamics (MD) simulation and recalculating binding free energies elucidated its binding interaction stability with targeted proteins. Furthermore, quantum chemical structure analysis based on density functional theory (DFT) depicted a higher energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (E_HOMO-LUMO) with a lower chemical potential index, and moderate electrophilicity suggests its chemical hardness and stability and less polarizability and reactivity. Additionally, pharmacological parameters based on ADMET, Lipinski’s rules, and bioactivity score validated it as a promising drug candidate with high activity toward ion channel modulators, nuclear receptor ligands, and enzyme inhibitors. In conclusion, the current findings suggest T-muurolol as a promising alternative antibacterial agent that might be a potential phytochemical-based drug against S. aureus. This study also suggests further clinical research before human application. Full article

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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