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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 2026) | Viewed by 14471

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Dr. Luís Silva

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1. SPRINT Sport Physical Activity and Health Research & Innovation Center, Instituto Politécnico da Guarda, 6300-559 Guarda, Portugal
2. CICS/UBI, Universidade da Beira Interior, Covilhã, Portugal
Interests: bioactive compounds; phytochemicals; natural products as health promoters; chronic diseases
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Special Issue Information

Dear Colleagues,

The use of bioactive compounds, particularly those from medicinal plants, in dietary supplements, nutraceuticals, and pharmaceuticals has received special attention in recent years. This is mainly based on the common belief that they are safer and more effective than synthetic drugs, and also due to their lower price, toxicity, and side effects. Among them, phenolic compounds have been a target of several studies and a hot topic of research. They constitute the largest group of secondary metabolites of plants and are classified as flavonoid (flavonols, flavanols, flavones, flavanones, isoflavones, and anthocyanins) and non-flavonoid compounds (phenolic acids, hydroxycinnamic acids, lignans, stilbenes, and tannins) and exhibit remarkable health-promoting properties, namely, antioxidant, anti-inflammatory, antimutagenic, vasodilator, antidiabetic, and anticancer effects; provide neurological and cardiovascular protection; improve memory; and can be used as additives for beverages, foods, nutraceuticals, pharmaceutical products, and cosmetics.

Dr. Luís Silva
Guest Editor

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Keywords

phenolic compounds
bioactive compounds
health-promoting properties
human diseases
chronic diseases

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Published Papers (7 papers)

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Research

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22 pages, 3741 KB

Open AccessArticle

Combined Anti-Inflammatory Effects of Curcumin and Evodiamine: In Vitro Synergy, Docking, and Molecular Orbital Insights

by Sarin Tadtong, Kanyanat Atiwanitchakul, Muna Moohammad, Chuda Chittasupho, Chatchapong Tangjidapichai and Weerasak Samee

Int. J. Mol. Sci. 2026, 27(9), 3834; https://doi.org/10.3390/ijms27093834 - 25 Apr 2026

Viewed by 755

Abstract

Combining plant-derived bioactives could produce effective anti-inflammatory interventions for myofascial inflammation. This study evaluated in vitro synergy and computational mechanisms of curcumin–evodiamine activity against TNF-α, IL-1β, iNOS and COX-2, with frontier molecular orbital analysis to inform putative mechanisms. Evodiamine and curcumin were identified/quantified by HPLC–PDA and LC–MS (λmax 226 nm and 426 nm; RT 8.61 and 9.53 min; [M−H]⁻m/z 302.2 and 367.2). Purities were 98.08 ± 1.92% and 98.04 ± 1.86%. Noncytotoxic concentrations in RAW264.7 cells were determined, then LPS-stimulated cells were treated with evodiamine (0.01 µM), curcumin (0.01 µM) and a 1:1 mixture (0.001 µM). Molecular docking against TNF-α, IL-1β, iNOS and COX-2 and HOMO–LUMO calculations were performed. Curcumin and the combination significantly reduced TNF-α and NO; curcumin and the combination reduced IL-1β, whereas evodiamine alone showed limited effects. Docking predicted stronger binding for curcumin and evodiamine than ibuprofen across targets (e.g., curcumin ΔG −10.18 kcal·mol⁻¹ for TNF-α; evodiamine ΔG −10.02 kcal·mol⁻¹ for COX-2). Frontier orbital energies indicated differing electronic profiles (ibuprofen ΔE 8.62 eV; evodiamine 9.65 eV; curcumin 9.89 eV), suggesting complementary reactivity. The curcumin–evodiamine combination exhibits in vitro anti-inflammatory activity with supportive docking and orbital data, providing mechanistic rationale for further development. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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24 pages, 4159 KB

Open AccessArticle

Phytochemical Assessment, Evaluation of Antioxidant and Antibacterial Properties, and Molecular Docking to Elucidate the Regulation of Bacterial Biofilm Formation in an Herbal Formulation for the Treatment of Abscesses

by Sarin Tadtong, Suttinee Techavijit, Napat Mukdapattanakul, Sudarshan Singh, Chuda Chittasupho, Wanna Eiamart and Weerasak Samee

Int. J. Mol. Sci. 2026, 27(5), 2145; https://doi.org/10.3390/ijms27052145 - 25 Feb 2026

Cited by 1 | Viewed by 680

Abstract

Abscess formation is commonly precipitated by bacterial infection. This study delineates the phytochemical composition and evaluates the antioxidant, antibacterial, and anti-biofilm activities of a Thai traditional anti-abscess herbal formulation comprising Curcuma zedoaria, Vitex trifolia, and Azadirachta indica. Validated high-performance liquid chromatography–photodiode array detection (HPLC–PDA) analysis of the ethanolic extract identified curcumin, demethoxycurcumin, bisdemethoxycurcumin, and vitexicarpin as principal constituents. Total phenolic and flavonoid contents were 32.08 ± 2.54 mg GAE/g and 17.52 ± 1.28 mg QE/g dry weight, respectively. Antioxidant assessment by 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay yielded an half maximal inhibitory concentration (IC₅₀) of 53.46 ± 3.24 µg/mL, while reducing power corresponded to 383.97 ± 13.24 µg FeSO4/g dry weight. Molecular orbital analysis revealed a highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap for vitexicarpin (ΔE = 9.7710 eV), indicative of greater radical-scavenging potential relative to curcuminoids. Antibacterial assays demonstrated selective activity against Staphylococcus epidermidis (inhibition zone 1.48 ± 0.16 cm), with no observed inhibition of Staphylococcus aureus or Streptococcus pyogenes. Curcumin exhibited the highest activity against S. epidermidis (minimum inhibitory concentration (MIC) 62.5 µg/mL; minimal bactericidal concentration minimal bactericidal concentration (MBC) 125 µg/mL). Molecular docking showed curcumin binding to the teicoplanin-associated transcriptional regulator (TcaR) with a binding energy of −8.00 kcal/mol, comparable to methicillin (−8.16 kcal/mol), suggesting a potential mechanism for modulation of biofilm-associated regulatory pathways. Collectively, these findings indicate that the formulation has measurable antioxidant activity and targeted antibacterial efficacy against S. epidermidis, which may contribute to attenuation of abscess progression via interference with biofilm regulation. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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16 pages, 3372 KB

Open AccessArticle

Soybean Trypsin Inhibitor Possesses Potency Against SARS-CoV-2 Infection by Blocking the Host Cell Surface Receptors ACE2, TMPRSS2, and CD147

by Wen-Liang Wu, Jaung-Geng Lin, Wen-Ping Jiang, Hsi-Pin Hung, Atsushi Inose and Guan-Jhong Huang

Int. J. Mol. Sci. 2025, 26(14), 6583; https://doi.org/10.3390/ijms26146583 - 9 Jul 2025

Cited by 1 | Viewed by 1851

Abstract

Angiotensin-converting enzyme 2 (ACE2) is a cell-surface receptor that helps the body regulate blood pressure and endocrine secretions. Transmembrane serine protease 2 (TMPRSS2) is a cell surface protein expressed mainly by endothelial cells of the respiratory and digestive tract, which participates in the cleavage of protein peptide bonds with serine as the active site. These two proteins have been studied to be highly associated with infection with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Soybean trypsin inhibitor (SBTI) has special bioactivities such as anticarcinogenic and anti-inflammatory functions, which can be widely used in functional foods or drugs. Our study involved in vitro and in vivo experiments to elucidate the effect of SBTI on SARS-CoV-2 host invasion. First, it was confirmed that being under 250 μg/mL of SBTI was not toxic to HepG2, HEK293T, and Calu-3 cells. The animal study administered SBTI to mice once daily for 14 days. In the lungs, liver, and kidneys, the histopathologic findings of the SBTI group were not different from those of the control group, but the expression of ACE2, TMPRSS2, and CD147 was reduced. Thus, our findings suggest that the inhibition of ACE2, TMPRSS,2 and CD147 proteins by SBTI shows promise in potentially inhibiting SARS-CoV-2 infection. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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19 pages, 9200 KB

Open AccessArticle

A Novel Butyrate Derivative, Zinc Dibutyroyllysinate, Blunts Microphthalmia-Associated Transcription Factor Expression and Up-Regulates Retinol and Differentiation Pathway mRNAs in a Full-Thickness Human Skin Model

by William R. Swindell, Krzysztof Bojanowski, Geovani Quijas and Ratan K. Chaudhuri

Int. J. Mol. Sci. 2025, 26(6), 2442; https://doi.org/10.3390/ijms26062442 - 9 Mar 2025

Viewed by 1889

Abstract

Lysine, butyric acid, and zinc play important roles in skin homeostasis, which involves aging, inflammation, and prevention of skin barrier disruption. This bioactivity spectrum is not replicated by any one topical compound currently in use. Our purpose in this study was to characterize a novel compound, zinc dibutyroyllysinate (ZDL), consisting of zinc with lysine and butyric acid moieties. We used RNA-seq to evaluate its effect on gene expression in a full-thickness skin model. We show that lysine alone has minimal effects on gene expression, whereas ZDL had greater transcriptional bioactivity. The effects of ZDL included an increased expression of genes promoting epidermal differentiation and retinol metabolism, along with a decreased expression of microphthalmia-associated transcription factor (MITF) and other melanogenesis genes. These effects were not replicated by an alternative salt compound (i.e., calcium dibutyroyllysinate). ZDL additionally led to a dose-dependent increase in skin fibroblast extracellular matrix proteins, including collagen I, collagen IV, and prolidase. Loss of melanin secretion was also seen in ZDL-treated melanocytes. These results provide an initial characterization of ZDL as a novel topical agent. Our findings support a rationale for the development of ZDL as a skincare ingredient, with potential applications for diverse conditions, involving melanocyte hyperactivity, pigmentation, inflammation, or aging. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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Review

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40 pages, 14973 KB

Open AccessReview

Caffeic Acid and Human Health: Evidence-Based Roles in Disease Prevention and Treatment

by Saleh A. Almatroodi and Arshad Husain Rahmani

Int. J. Mol. Sci. 2026, 27(11), 4719; https://doi.org/10.3390/ijms27114719 - 23 May 2026

Viewed by 823

Abstract

Caffeic acid (CA) is a phenolic compound commonly found in fruits, vegetables, and coffee, with preclinical evidence demonstrating its important role in disease management through different mechanisms of action. This review aimed to explore CA’s pharmacological effects in different pathological conditions, and sources were retrieved by using databases like PubMed, Scopus, Google Scholar, and Web of Science and based on preclinical studies. CA notably protects cells and tissues from oxidative stress and inflammation, highlighting its therapeutic role in the management of pathogenesis. The neuroprotective, cardioprotective, hepatoprotective, anti-microbial, and anti-obesity effects are reported through in vitro and in vivo studies. Moreover, its anticancer effects are linked to modulation of cell signaling pathways, together with angiogenesis, cell cycle, apoptosis, and the PI3K/Akt pathway. This article explores how caffeic acid influences health conditions, providing a comprehensive overview of its effects on disease processes. Reviewing the literature aims to enhance the understanding of caffeic acid’s role in disease management and as a natural therapeutic agent. Although several studies demonstrate the anticancer effects and its role in the management of various pathological conditions, most of the existing evidence is based on in vitro, in vivo, and xenograft models. Moreover, many natural compounds, including CA, that exhibit activity in preclinical settings fail to translate into clinical applications, due to restrictions of poor bioavailability, toxicity, rapid metabolism, and differences in the tumor microenvironment. Thus, future studies should emphasize well-designed in vivo studies as well as controlled clinical trials to better describe CA’s safety, efficacy, mechanism of action, and therapeutic application in humans. Further investigation of its interactions with other therapeutic agents may offer insights into synergistic effects that enhance treatment efficacy. Overall, a more comprehensive understanding of this compound will be indispensable for its development as a therapeutic agent in the treatment of chronic disease. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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44 pages, 2196 KB

Open AccessReview

Hesperidin: A Multifunctional Flavonoid with Therapeutic Potential in the Management of Pathogenesis

by Arshad Husain Rahmani, Fahad M. Alshabrmi, Hajed Obaid A. Alharbi, Amjad Ali Khan, Fahad A. Alhumaydhi and Ahmad Almatroudi

Int. J. Mol. Sci. 2026, 27(9), 3806; https://doi.org/10.3390/ijms27093806 - 24 Apr 2026

Viewed by 637

Abstract

Hesperidin, a flavonoid abundantly found in citrus fruits, has demonstrated a substantial role in the management of various pathogeneses. Furthermore, the wide range of health-promoting properties of hesperidin, including antioxidant, anti-inflammatory, anti-cancerous, hepatoprotective, neuroprotective, nephroprotective, and cardioprotective effects, has been well documented. Additionally, persuasive evidence from both in vivo and in vitro studies highlights its substantial roles in combating obesity, protecting the kidneys, liver, and lung tissue architecture, promoting wound healing, and modulating immune responses. This flavonoid acts as an effective antimicrobial agent against a wide range of microorganisms by inhibiting biofilm formation and disrupting the cell membrane. This review aims to deliver comprehensive insights into the therapeutic potential of hesperidin across different pathogenesis through distinct mechanisms. Moreover, it provides up-to-date evidence on the synergistic properties of this compound with other drugs as well as compounds, and emerging plans to enhance its efficiency in health management through various nanoformulation approaches. Despite its considerable therapeutic potential, the clinical application of hesperidin remains constrained by poor bioavailability, rapid degradation, and dosage-related limitations. Addressing these challenges will require extensive further research to clarify its mechanisms of action, safety profile, and therapeutic efficacy in managing underlying pathogenic conditions. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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31 pages, 1776 KB

Open AccessReview

Phenolic Acids from Fruit By-Products as Therapeutic Agents for Metabolic Syndrome: A Review

by Ana R. Nunes, Gilberto Alves, Amílcar Falcão, João A. Lopes and Luís R. Silva

Int. J. Mol. Sci. 2025, 26(8), 3834; https://doi.org/10.3390/ijms26083834 - 18 Apr 2025

Cited by 18 | Viewed by 6677

Abstract

The cultivation and processing of fruits generate a wide range of by-products (e.g., pulp, seeds, pomace, leaves, and stems), which are often underutilized despite being rich sources of phenolic compounds with well-documented bioactive properties. The bioactive potential of these compounds has attracted significant interest from both the pharmaceutical and food sectors, offering opportunities for their use in functional foods, dietary supplements, natural medicines, and additives. Among these, phenolic acids have shown promising potential in modulating risk factors associated with metabolic syndrome (MetS), a condition encompassing hypertension, dyslipidemia, hyperglycemia, and abdominal obesity, and contributing significantly to cardiovascular disease. Given the global burden of MetS and the need for novel preventive strategies, numerous studies have investigated the bioactivity of phenolic acids derived from fruit by-products. In this review, we critically examine recent studies regarding the phenolic acid composition of fruit-derived by-products and their biological activity in relation to MetS-related risk factors. This work aims to synthesize current findings, highlight prevailing research trends, and identify existing gaps in the literature to inform future research and promote the sustainable use of fruit by-products in the prevention and management of MetS. Full article

(This article belongs to the Special Issue New Advances in Bioactive Compounds in Health and Disease)

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