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The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition

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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 September 2026 | Viewed by 9549

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Prof. Dr. Guan-Jhong Huang

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Department of Chinese Pharmaceutical Sciences and Chinese Medicine Resources, College of Chinese Medicine, China Medical University, No. 91, Hsueh-Shih Road, Taichung 40402, Taiwan
Interests: metabolic disorders; cancer; inflammation; oxidative stress; natural compounds; molecular signaling
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Dear Colleagues,

A bioactive compound is a compound that has an effect on a living organism, tissue or cell, usually demonstrated by basic research in vitro or in vivo in the laboratory. Bioactive compounds are commonly derived from plants, and can be synthetically produced. Examples of plant bioactive compounds are carotenoids, polyphenols, or phytosterols. Bioactive compounds from plants are vital for human health and disease, which are gaining wide attention for their anticancer activities and anti-inflammatory activity, etc., yet their significance remains underappreciated.

This Special Issue aims to provide a platform for molecular mechanistic research and potential medical applications on bioactive compound with a special focus on inhibition of inflammation, tumor growth and metastasis, enhancement of cancer therapeutic efficacy or amelioration of the associated adverse effects. Research and develop hyphenated technological platforms of metabolomics for deciphering the biosynthetic pathway(s) of specific bioactive phytocompounds in plants.

We warmly welcome your submissions of original papers and reviews based on results from molecular viewpoints.

This Special Issue is supervised by Prof. Dr. Guan-Jhong Huang and assisted by our Guest Editor’ assistant editor Dr. Xingkang Wu xingkang1234@126.com (Modern Research Center for Traditional Chinese Medicine, the Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Shanxi University).

Prof. Dr. Guan-Jhong Huang
Guest Editor

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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-anonymized 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

cancer
inflammation
cardiovascular diseases
plants
bioactive compounds

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Published Papers (6 papers)

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Research

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21 pages, 2714 KB

Open AccessArticle

Curtachalasins Y1–Y13, Anti-Inflammatory Cytochalasans from the Soil Fungus Xylaria sp. Y01

by Yi-Yun Yuan, Yang Xie, Xi Zhou, Liang Tu, Ying-Meng Leng, Qi-An Chen, Qing-Hui Xiao, Shao Liu, Wen-Xuan Wang and Jing Li

Int. J. Mol. Sci. 2026, 27(14), 6313; https://doi.org/10.3390/ijms27146313 - 15 Jul 2026

Viewed by 232

Abstract

Twenty-seven cytochalasans, including thirteen previously undescribed analogs with a 5/6/6/6 tetracyclic skeleton (curtachalasins Y1–Y13), were isolated from the rice-based culture of a soil-derived fungus, Xylaria sp. Y01. Their structures were determined through comprehensive analysis of spectroscopic data and quantum chemical calculations. All isolates were evaluated for their inhibitory effects on nitric oxide (NO) production in lipopolysaccharide-stimulated RAW264.7 macrophages. Curtachalasin Y1 (12), 5,6-dihydro-7-oxo-18-desoxy-19,20-epoxycytochalasin C (21), and 7-oxo-19,20-epoxycytochalasin C (22) exhibited potent inhibition, with IC₅₀ values of 55.4, 43.8, and 17.8 µM, respectively, compared to 14.9 μM for the positive control dexamethasone. Furthermore, these compounds suppressed lipopolysaccharide (LPS)-induced release of pro-inflammatory cytokines IL-6, MCP-1, and TNF-α, confirming their anti-inflammatory activity. Preliminary mechanistic investigation indicated that compound 22 exerts its anti-inflammatory effects in RAW264.7 cells by downregulating CXC motif chemokine ligand 10 (CXCL10) and upregulating suppressor of cytokine signaling 3 (SOCS3) expression. These results expand the structural diversity of cytochalasans from Xylaria species and provide a basis for further exploration of their anti-inflammatory potential. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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15 pages, 2390 KB

Open AccessArticle

Bioactive Polysaccharides from Blue Honeysuckle Berries: Structural Properties and Digestive Enzyme Inhibition Activities

by Na Ding, Juan Sun, Jin Li, Junwei Huo and Yan Zhang

Int. J. Mol. Sci. 2026, 27(7), 2982; https://doi.org/10.3390/ijms27072982 - 25 Mar 2026

Viewed by 496

Abstract

The physicochemical and bioactive properties of polysaccharides from blue honeysuckle (Lonicera caerulea L.) berries were comprehensively investigated. Fourier transform infrared spectroscopy confirmed that both samples were acid heteropolysaccharides. High-performance liquid chromatography detailed a monosaccharide profile of arabinose, galacturonic acid, rhamnose, galactose, and glucose in specific molar ratios. High-performance gel permeation chromatography further revealed variations in molecular weight and distribution among the samples. Functionally, the polysaccharides exhibited significant in vitro antioxidant capacity. For the first time, the polysaccharides are shown to inhibit pancreatic lipase, in addition to α-amylase and α-glucosidase, demonstrating potent inhibitory activity with low IC₅₀ values (2.80 ± 0.12 mg/mL). This bioactivity, particularly toward lipase, was correlated with structural properties such as monosaccharide profile and molecular weight. These results highlight the potential of these polysaccharides as functional food ingredients for managing hyperglycemia and obesity and provide novel insights into their structure–activity relationships. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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22 pages, 99701 KB

Open AccessArticle

Neocnidilide and 6-Gingerol as Key Bioactives in Fresh and Dried Centipeda minima: Distinct Th1/Th2 Modulation via NF-κB/JAK-STAT Pathways for Allergic Rhinitis Therapy

by Yamin Zhang, Jiajia Lin, Xiaomei Xu, Xuehua Lu, Lisha Li, Yuezhen Yang and Wenjin Lin

Int. J. Mol. Sci. 2025, 26(17), 8678; https://doi.org/10.3390/ijms26178678 - 5 Sep 2025

Viewed by 2487

Abstract

This study aimed to compare the therapeutic effects of fresh (CMF) and dried (CMD) Centipeda minima against allergic rhinitis (AR), elucidate their underlying molecular mechanisms, and identify the bioactive compounds responsible for their immunomodulatory actions. An ovalbumin-induced AR mouse model was treated with CMF or CMD extracts, followed by evaluation of nasal symptoms, serum biomarkers (IgE, histamine, cytokines), and nasal mucosa histopathology. Transcriptomics and widely targeted metabolomics were integrated with network pharmacology to identify differentially expressed genes and bioactive components, which were further validated in RAW264.7 and RBL-2H3 cells. CMF and CMD exhibited distinct anti-AR mechanisms: CMF predominantly suppressed Th2 responses (reducing IgE, IL-6, and histamine while elevating IL-10), whereas CMD enhanced Th1 activity (increasing IFN-γ). Metabolomic analysis revealed CMF was rich in amino acids while CMD contained higher flavonoids, with neocnidilide and 6-gingerol identified as key bioactive compounds that modulated TNF-α, IL-6, and IL-10 via NF-κB and JAK-STAT pathways. These findings demonstrate that CMF and CMD exert complementary anti-inflammatory effects through Th2 inhibition and Th1 activation, respectively, providing a molecular basis for the traditional use of Centipeda minima and highlighting its bioactive compounds as potential therapeutics for inflammatory diseases. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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18 pages, 6048 KB

Open AccessArticle

(7E)-7,8-Dehydroheliobuphthalmin from Platycladus orientalis L.: Isolation, Characterization, and Hair Growth Promotion

by Zikai Lin, Yan Sun, Chengzhao Li, Xiaowei Zhou, Yuting Guo, Zhenhua Wang and Gang Li

Int. J. Mol. Sci. 2025, 26(11), 5189; https://doi.org/10.3390/ijms26115189 - 28 May 2025

Cited by 1 | Viewed by 3082

Abstract

Androgenetic alopecia (AGA) is a prevalent form of non-scarring hair loss, affecting approximately 32.13% of the population. Seborrheic alopecia is the most frequently observed among its various types, contributing to over 25% of hair loss cases in men. Identifying effective natural compounds or therapeutic agents that stimulate hair growth remains a key research focus. Platycladus orientalis L., known for its medicinal properties, shows potential in promoting hair darkening and regeneration, although its mechanisms remain unclear. In this study, Fr2 of Platycladus orientalis L. was found to significantly enhance hair growth in mice. Similarly, (7E)-7,8-Dehydroheliobuphthalmin (DHHB) was successfully isolated and purified for the first time through a combination of medium-pressure liquid chromatography and two-dimensional high-performance liquid chromatography. In an alopecia areata (AGA) model using dermal papilla cells (DPCs), DHHB was found to significantly promote cell proliferation and differentiation by down-regulating the expression of androgen receptor (AR) proteins, and activating the Wnt/β-catenin signaling pathway, as compared with the dihydrotestosterone-induced model group. These results indicate that DHHB is a major bioactive compound in Platycladus orientalis L. and represents a promising candidate for promoting hair growth. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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20 pages, 1987 KB

Open AccessReview

Bioactive Compounds of Sideritis Species in Inflammation, Neuroprotection and Cardiometabolic Health: A Review

by Gonxhe Kajtazi Çitaku and Joanna Harasym

Int. J. Mol. Sci. 2026, 27(14), 6217; https://doi.org/10.3390/ijms27146217 - 12 Jul 2026

Viewed by 259

Abstract

Sideritis species (Lamiaceae), the aromatic mountain teas of the Mediterranean and Balkans, accumulate a phytochemically rich array of bioactive compounds—phenylethanoid glycosides (notably verbascoside), flavonoid aglycones and glycosides, phenolic acids, and terpenoids—whose pharmacological relevance is increasingly defined at the molecular level. This review synthesizes current evidence on the molecular mechanisms through which these constituents act in human health and disease, integrating in vitro, in vivo, in silico, and clinical data. Anti-inflammatory activity is attributed to modulation of the NF-κB and NLRP3 inflammasome pathways; direct verbascoside binding to both targets has been demonstrated in vitro by microscale thermophoresis (nanomolar-to-micromolar Kd), with suppression of TNF-α and IL-1β observed in cell-based and animal models. Neuroprotective effects are proposed to operate through amyloid-β clearance via ADAM10 upregulation and enhanced microglial phagocytosis in transgenic mouse models, together with in vitro triple monoamine (serotonin, noradrenaline, dopamine) reuptake inhibition, and are supported at the functional level by small randomized clinical trials reporting cognitive and anxiolytic benefits. Antioxidant and cytoprotective actions reflect radical scavenging, metal chelation, and restoration of SOD/CAT/GSH with attenuation of lipid peroxidation, underpinning documented hepatoprotective and gastroprotective outcomes. Preliminary cardiometabolic findings from small clinical trials include cholesterol modulation and sex-dependent effects on insulin sensitivity that remain to be confirmed in larger, adequately powered cohorts. We further evaluate structure–activity relationships, species- and tissue-level chemical variability, and green extraction strategies relevant to standardized bioactivity-preserving preparations. Critical gaps—in vivo validation of antiproliferative effects documented only in cell-based and in silico studies so far, systematic toxicological assessment, and bioavailability characterization—are identified to guide translation. Collectively, Sideritis-derived phytochemicals, exemplified by S. scardica, represent a mechanistically coherent group of plant bioactives with defined molecular targets in inflammatory, neurodegenerative, and metabolic disorders. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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47 pages, 2536 KB

Open AccessReview

Chrysin as a Multifunctional Therapeutic Flavonoid: Emerging Insights in Pathogenesis Management: A Narrative Review

by Arshad Husain Rahmani and Amjad Ali Khan

Int. J. Mol. Sci. 2026, 27(1), 72; https://doi.org/10.3390/ijms27010072 - 21 Dec 2025

Cited by 5 | Viewed by 2127

Abstract

Chrysin, a vital flavonoid found in fruits, vegetables, honey, and propolis, plays a significant role in the management of various pathogenesis. Its ability to reduce oxidative stress and mitigate inflammation is a reassuring factor in disease management. In addition, its role in various cancers has been demonstrated and it modulates cell signaling pathways, including inflammation, angiogenesis, apoptosis, autophagy, and the cell cycle. The literature was collected using search engines such as Google, Google Scholar, PubMed, and Scopus. Keywords included chrysin sources, antioxidant and anti-inflammatory activity, cardioprotective and hepatoprotective effects, as well as anti-diabetic, neuroprotective, anti-cancer, antimicrobial, and bone-protective roles. Research and review articles, along with relevant clinical trials published in English, were included. This narrative review summarizes the therapeutic potential of chrysin in the management of chronic diseases. Additionally, combination therapies of chrysin with other drugs/natural compounds provide synergistic benefits, leading to increased efficacy and lower toxicity. Despite its promising pharmacological activities, the clinical utility of chrysin remains limited due to its poor bioavailability, low solubility, limited permeability, and rapid metabolism. Overcoming these challenges will require the development of advanced formulations, mechanistic studies, and well-designed clinical trials to fully exploit chrysin’s potential role in disease management. Full article

(This article belongs to the Special Issue The Role of Bioactive Compounds in Human Health and Disease: 3rd Edition)

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