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Bioactive Natural Compounds in the Prevention and Treatment of Human and Veterinary Diseases

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 2026 | Viewed by 730

Special Issue Editors


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Guest Editor
Association for Research on Integrative Oncology Therapies (ARTOI), Via Ludovico Micara, 73, 00165 Rome, Italy
Interests: bioactive natural compounds; natural products; probiotics; prebiotics; drug resistance; inflammation; microbiology; virus-host cell interaction; virulence factors; viral receptors; viral entry; antiviral drugs; lactoferrin; lipophilic amines; antiviral peptides; natural and synthetic antiviral compounds
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Biochemical Sciences “Alessandro Rossi Fanelli”, “Sapienza” University of Rome, Piazzale Aldo Moro, 5, 00185 Rome, Italy
Interests: bioactive natural compounds; herbal products; inflammatory processes; intracellular pathways; extracellular matrix components; N-acetyl-glucosamine; acetyl-carnitine; nanomaterials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive natural compounds, endowed with properties such as antioxidant, anti-inflammatory, immunomodulatory, and antimicrobial activities, represent a promising preventive and therapeutic strategy against several pathological processes. They are widely used to treat or prevent a broad spectrum of conditions in both humans and animals. Furthermore, due to the side effects associated with conventional drugs and the growing problem of drug resistance, there is increasing interest in research on natural products and their possible synergistic effects. Since these compounds constitute a rich source of new therapeutics, research in this field continues to play an important role in identifying novel agents and uncovering new applications for known compounds.

This Special Issue aims to collect articles highlighting the importance of products of natural origin and to serve as a communication platform for researchers working in the field of bioactive natural compounds. Potential topics include, but are not limited to, the following: natural compounds; drug resistance; health promotion; disease prevention; disease treatment; synergistic effect; and mechanisms of action.

We welcome original research articles—whether in vitro, preclinical, or clinical—and review papers on the biological activities of natural products in both communicable and non-communicable diseases.

We look forward to receiving your contributions.

Dr. Fabiana Superti
Dr. Anna Scotto D'Abusco
Guest Editors

Manuscript Submission Information

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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-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

  • bioactive natural substances
  • nutraceuticals
  • drug discovery
  • drug resistance
  • inflammation
  • antioxidant
  • health promotion
  • prevention
  • treatment
  • synergistic effect
  • molecular mechanism
  • computational analysis
  • repurposed molecules

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Published Papers (1 paper)

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Research

23 pages, 55337 KB  
Article
UPLC-Q-TOF-MS/MS and Network Pharmacology Approaches to Explore the Active Compounds and Mechanisms of Kadsura coccinea for Treating Rheumatoid Arthritis
by Liya Qiao, Jiashui Liao, Yongchun Huang, Ping Li, Hairong Long, Lu Chen, Tingting Tong, Xiaowen Ji, Mengli Zhang, Yude Peng, Yu Pan and Xianghua Xia
Int. J. Mol. Sci. 2026, 27(5), 2097; https://doi.org/10.3390/ijms27052097 - 24 Feb 2026
Viewed by 478
Abstract
This study aimed to systematically identify the active constituents of Kadsura coccinea (Lem.) A. C. Smith (KC) and elucidate their potential mechanisms in treating rheumatoid arthritis (RA) using an integrated analytical and computational approach. Chemical profiling of KC root extract was performed by [...] Read more.
This study aimed to systematically identify the active constituents of Kadsura coccinea (Lem.) A. C. Smith (KC) and elucidate their potential mechanisms in treating rheumatoid arthritis (RA) using an integrated analytical and computational approach. Chemical profiling of KC root extract was performed by UPLC-Q-TOF-MS/MS. Active compounds and their targets were predicted using the SwissTargetPrediction database, while RA-related genes were retrieved from OMIM, GeneCards, and DisGeNET. A compound–target network was constructed and analyzed via Cytoscape. Functional enrichment analyses and protein–protein interaction (PPI) clustering were conducted to identify key pathways. Molecular docking was employed to validate interactions between core compounds and key RA targets. A total of 90 compounds were identified, primarily 36 lignans and 29 triterpenoids. Network analysis revealed 145 overlapping targets between KC and RA. These targets were further associated with 65 compounds derived from KC. Key compounds such as kadcoccinone F, kadsuralignan I and schisantherin M were linked to hub targets including MAPK14, MMPs, and JAKs, which are involved in inflammatory signaling, matrix degradation, and immune regulation. Molecular docking confirmed strong binding affinities (ΔG < −5.0 kcal/mol) between representative KC compounds and targets like MMP1, MMP2, JAK2 and JAK3, supported by analyses of hydrogen bonding, hydrophobic, and π-interactions. These results suggest that KC exerts anti-RA effects through multi-component, multi-target mechanisms, primarily modulating inflammatory signaling, immune cell recruitment, and tissue-destructive pathways. This study provides a pharmacological basis for the traditional use of KC in RA management and supports its potential as a complementary therapeutic agent. Full article
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