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New Insights into Network Pharmacology

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 28 February 2026 | Viewed by 1436

Special Issue Editor


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Guest Editor
College of Korean Medicine, Woosuk University, Jeonju 54986, Republic of Korea
Interests: network pharmacology; traditional medicine; drug discovery; multi-omics; computational biology

Special Issue Information

Dear Colleagues,

Network pharmacology has recently emerged as a powerful framework for elucidating the molecular mechanisms underlying traditional medicine. Network pharmacology serves as a bridge between natural product research and modern drug discovery by enabling the identification of bioactive compounds, target genes, and signaling pathways that contribute to therapeutic effects. Traditional medicine, with its complex formulations and multi-target characteristics, provides an invaluable resource for discovering novel pharmacological mechanisms and potential therapeutic candidates.

This Special Issue, “New Insights into Network Pharmacology”, aims to gather original research articles and comprehensive reviews that explore the molecular basis of traditional medicine. Studies focusing on in vitro and in vivo models, mechanistic insights, and molecular validation of natural compounds are especially encouraged. Submissions that combine clinical or pre-clinical model-based investigations with biomolecular experiments are particularly welcome. By fostering dialogue between traditional medicine and molecular science, this Special Issue seeks to advance our understanding of therapeutic mechanisms and to inspire innovative strategies for future drug discovery.

Prof. Dr. Mi Hye Kim
Guest Editor

Manuscript Submission Information

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Keywords

  • network pharmacology
  • traditional medicine
  • drug discovery
  • computational biology
  • molecular mechanisms
  • protein–protein interaction
  • enrichment analysis
  • herb–compound–gene network

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Published Papers (2 papers)

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42 pages, 13077 KB  
Article
In Silico Integrated Systems Biology Analysis of Gut-Derived Metabolites from Philippine Medicinal Plants Against Atopic Dermatitis
by Legie Mae Soriano, Kumju Youn and Mira Jun
Int. J. Mol. Sci. 2025, 26(21), 10731; https://doi.org/10.3390/ijms262110731 - 4 Nov 2025
Viewed by 694
Abstract
Atopic dermatitis (AD) is a multifactorial skin disorder characterized by immune and barrier dysfunction. The gut–skin axis is a bidirectional pathway through which gut and skin influence each other via microbial metabolites. Bioactive metabolites produced by microbial transformation of phytochemicals show potential for [...] Read more.
Atopic dermatitis (AD) is a multifactorial skin disorder characterized by immune and barrier dysfunction. The gut–skin axis is a bidirectional pathway through which gut and skin influence each other via microbial metabolites. Bioactive metabolites produced by microbial transformation of phytochemicals show potential for AD prevention. This study developed a computational systems biology pipeline that prioritized gut-derived metabolites from Philippine medicinal plants by integrating metabolite prediction, pharmacokinetics, network analysis, and molecular simulations. From 2231 predicted metabolites, 31 satisfied pharmacological criteria and were mapped to 199 AD-associated targets, with ALB, CASP3, and PPARG identified as hub genes. Two metabolites, THPOC and PM38, exhibited complementary target affinities and strong binding stability. THPOC stabilized ALB and CASP3, supporting barrier integrity and apoptosis regulation, while PM38 strongly engaged PPARG, modulating lipid metabolism and anti-inflammatory transcription. They exhibited comparable or superior docking scores, stable MD interactions, and favorable binding free energies, compared to abrocitinib, an approved AD treatment. DFT analysis confirmed electronic stability and donor–acceptor properties linked to target selectivity. These findings highlight THPOC and PM38 as promising immunometabolic modulators acting on key AD-related pathways. Collectively, this study introduces a reproducible systems-based computational discovery framework, offering a novel preventive strategy for AD. Full article
(This article belongs to the Special Issue New Insights into Network Pharmacology)
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16 pages, 2455 KB  
Article
Integrative Assessment of Glycyrrhiza uralensis Extract in Cosmetics Using HPLC Analysis, Network Pharmacology, and Computational Threshold of Toxicological Concern-Based Safety Evaluation
by Hiyoung Kim, Kihoon Park, Young Bong Kim and Minjee Kim
Int. J. Mol. Sci. 2025, 26(23), 11677; https://doi.org/10.3390/ijms262311677 - 2 Dec 2025
Viewed by 415
Abstract
Licorice (Glycyrrhiza uralensis) contains bioactive flavonoids and saponins, primarily liquiritin and glycyrrhizin, which exhibit pharmacological activities but also potential dose-dependent toxicity. This study aimed to establish an integrative workflow combining analytical chemistry, network pharmacology, and computational toxicology to evaluate the skin-related safety of [...] Read more.
Licorice (Glycyrrhiza uralensis) contains bioactive flavonoids and saponins, primarily liquiritin and glycyrrhizin, which exhibit pharmacological activities but also potential dose-dependent toxicity. This study aimed to establish an integrative workflow combining analytical chemistry, network pharmacology, and computational toxicology to evaluate the skin-related safety of these compounds. High-performance liquid chromatography (HPLC) was employed to quantify liquiritin and glycyrrhizin in licorice extract. Network pharmacology and molecular docking analyses were conducted to identify core toxicity-related targets. In silico toxicity and threshold of toxicological concern (TTC) assessments were performed using VEGA and database-driven prediction models to estimate dermal exposure risk. Liquiritin and glycyrrhizin were identified as major constituents of G. uralensis. Network analysis revealed three key targets—EGFR, STAT3, and SRC—linked to skin sensitivity and toxicological pathways, including TRP channel regulation and EGFR signaling. Molecular docking showed strong binding affinities to SRC. The threshold of toxicological concern evaluation indicated that liquiritin exposure remained below safety thresholds, while glycyrrhizin slightly exceeded but remained within acceptable limits. The proposed HPLC–network pharmacology–TTC workflow provides a novel, non-animal approach for early-stage cosmetic safety screening. Both compounds demonstrate acceptable safety margins, supporting their controlled use in dermal formulations. Full article
(This article belongs to the Special Issue New Insights into Network Pharmacology)
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