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Pharmaceuticals
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Network Pharmacology of Natural Products, 2nd Edition
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Network Pharmacology of Natural Products, 2nd Edition

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Natural Products".

Deadline for manuscript submissions: 25 December 2025 | Viewed by 1750

Special Issue Editors

Prof. Dr. Alexander George Panossian

E-Mail Website
Guest Editor
Phytomed AB, 58344 Vastervick, Sweden
Interests: network pharmacology; neuroendocrine-immune system; stress; ageing; infalmmation; adaptogens
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Karl Wah-Keung Tsim

E-Mail Website
Guest Editor
Division of Life Science, Center for Chinese Medicine, The Hong Kong University of Science and Technology, Hong Kong, China
Interests: agricultural and domestic animal services; cellular and molecular mechanisms; food science and technology; molecular and cellular neuroscience
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to highlight recent findings on the relationship between natural products (purified compounds, plant extracts, herbal medicines, complex formulations) and pharmacological activity, including specific and pleiotropic action.

We encourage authors to submit studies on a wide range of topics, including molecular mechanisms of multitarget action based on network pharmacology approaches and clinical trials.

Prof. Dr. Alexander George Panossian
Prof. Dr. Karl Wah-Keung Tsim
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. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • natural compounds
  • plant extracts
  • structure-activity relationship
  • network pharmacology
  • multitarget effects
  • synergy of complex preparations
  • pleiotropic activity

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

13 pages, 3190 KiB  
Article
Network Pharmacology and Machine Learning Identify Flavonoids as Potential Senotherapeutics
by Jose Alberto Santiago-de-la-Cruz, Nadia Alejandra Rivero-Segura, María Elizbeth Alvarez-Sánchez and Juan Carlos Gomez-Verjan
Pharmaceuticals 2025, 18(8), 1176; https://doi.org/10.3390/ph18081176 - 9 Aug 2025
Viewed by 337
Abstract
Background/Objectives: Cellular senescence is characterised by irreversible cell cycle arrest and the secretion of a proinflammatory phenotype. In recent years, senescent cell accumulation and senescence-associated secretory phenotype (SASP) secretion have been linked to the onset of chronic degenerative diseases associated with ageing. In [...] Read more.
Background/Objectives: Cellular senescence is characterised by irreversible cell cycle arrest and the secretion of a proinflammatory phenotype. In recent years, senescent cell accumulation and senescence-associated secretory phenotype (SASP) secretion have been linked to the onset of chronic degenerative diseases associated with ageing. In this context, the senotherapeutic compounds have emerged as promising drugs that specifically eliminate senescent cells (senolytics) or diminish the damage caused by SASP (senomorphics). On the other hand, computational approaches, such as network pharmacology and machine learning, have revolutionised the identification of novel drugs. These tools enable the analysis of large volumes of compounds and the optimisation of the search for the most promising ones as potential drugs. Therefore, we employed such approaches in the present study to identify potential senotherapeutic compounds. Methods: First, we constructed drug-protein interaction networks related to cellular senescence. Then, using three machine learning models (Random Forest, Support Vector Machine, and K-Nearest Neighbours), we classified these compounds based on their therapeutic potential against senescence. Results: Our results enabled us to identify 714 compounds with potential senescent therapeutic activity, of which 270 exhibited desirable medicinal chemistry properties, and we developed an interactive web tool freely accessible to the scientific community. Conclusions: we found that flavonoids were the most abundant compound class from which 18 have never been reported as senotherapeutics. Full article
(This article belongs to the Special Issue Network Pharmacology of Natural Products, 2nd Edition)
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25 pages, 8335 KiB  
Article
Integrative In Silico and In Vivo Analysis of Banhasasim-Tang for Irritable Bowel Syndrome: Mechanistic Insights into Inflammation-Related Pathways
by Woo-Gyun Choi, Seok-Jae Ko, Jung-Ha Shim, Chang-Hwan Bae, Seungtae Kim, Jae-Woo Park and Byung-Joo Kim
Pharmaceuticals 2025, 18(8), 1123; https://doi.org/10.3390/ph18081123 - 27 Jul 2025
Viewed by 523
Abstract
Background/Objectives: Banhasasim-tang (BHSST) is a traditional herbal formula commonly used to treat gastrointestinal (GI) disorders and has been considered a potential therapeutic option for irritable bowel syndrome (IBS). This study aimed to explore the molecular targets and underlying mechanisms of BHSST in IBS [...] Read more.
Background/Objectives: Banhasasim-tang (BHSST) is a traditional herbal formula commonly used to treat gastrointestinal (GI) disorders and has been considered a potential therapeutic option for irritable bowel syndrome (IBS). This study aimed to explore the molecular targets and underlying mechanisms of BHSST in IBS using a combination of network pharmacology, molecular docking, molecular dynamics simulations, and in vivo validation. Methods: Active compounds in BHSST were screened based on drug-likeness and oral bioavailability. Potential targets were predicted using ChEMBL, and IBS-related targets were obtained from GeneCards and DisGeNET. A compound–target–disease network was constructed and analyzed via Gene Ontology and KEGG pathway enrichment. Compound–target interactions were further assessed using molecular docking and molecular dynamics simulations. The in vivo effects of eudesm-4(14)-en-11-ol, elemol, and BHSST were evaluated in a zymosan-induced IBS mouse model. Results: Twelve BHSST-related targets were associated with IBS, with enrichment analysis identifying TNF signaling and apoptosis as key pathways. In silico simulations suggested stable binding of eudesm-4(14)-en-11-ol to TNF-α and kanzonol T to PIK3CD, whereas elemol showed weak interaction with PRKCD. In vivo, eudesm-4(14)-en-11-ol improved colon length, weight, stool consistency, TNF-α levels, and pain-related behaviors—effects comparable to those of BHSST. Elemol, however, showed no therapeutic benefit. Conclusions: These findings provide preliminary mechanistic insight into the anti-inflammatory potential of BHSST in IBS. The integrated in silico and in vivo approaches support the contribution of specific components, such as eudesm-4(14)-en-11-ol, to its observed effects, warranting further investigation. Full article
(This article belongs to the Special Issue Network Pharmacology of Natural Products, 2nd Edition)
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16 pages, 1796 KiB  
Article
Natural Products for Drug Discovery in Cognitive Disabilities: Bibliometric Hotspots, Research Trends, Conceptual Framework, and Future Directions
by Mohammed Albratty, Maryam Halawi and Ali Mufraih Albarrati
Pharmaceuticals 2025, 18(7), 983; https://doi.org/10.3390/ph18070983 - 30 Jun 2025
Viewed by 390
Abstract
Background: The therapeutic potential of natural products in cognitive disabilities has drawn growing attention, yet a comprehensive analysis of trends and key contributors is lacking. This study provides a bibliometric overview highlighting growth patterns, themes, and future directions. Methods: A comprehensive [...] Read more.
Background: The therapeutic potential of natural products in cognitive disabilities has drawn growing attention, yet a comprehensive analysis of trends and key contributors is lacking. This study provides a bibliometric overview highlighting growth patterns, themes, and future directions. Methods: A comprehensive Scopus search with multistep filtering was conducted by applying keywords related to natural products and cognitive disabilities to titles, abstracts, and keywords, initially retrieving 10,011 documents. Filters for original articles and English language reduced the results to 5688. Data extracted in October 2024 were analyzed using Excel and the R-package, yielding performance and citation indices. Differential proliferation was visualized using a Sankey diagram, while thematic maps highlighted key research themes, geographic trends, and subject clusters. Results: The field exhibited an annual growth rate of 12.36% from 1971 to 2024, with 2021 being the most productive year (497 articles). In recent decades, citation metrics have highlighted significant impacts. Thematic maps and Sankey diagrams revealed the research focus, geographic trends, and collaboration. Alzheimer’s disease dominates the field, alongside topics such as oxidative stress, neuroprotection, and molecular docking. Emerging trends include ferroptosis, UPLC-Q-TOF-MS, and network pharmacology, which have marked advancements in therapeutic and computational approaches. Conclusions: This analysis underscores the dynamic and interdisciplinary nature of this field, highlighting areas for future exploration, particularly underrepresented cognitive disorders and novel therapeutic approaches. Full article
(This article belongs to the Special Issue Network Pharmacology of Natural Products, 2nd Edition)
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