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Network Pharmacology: An Emerging Field in Drug Discovery

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

Deadline for manuscript submissions: 31 January 2025 | Viewed by 1298

Special Issue Editor


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Guest Editor
Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130012, China
Interests: the relationship between enzyme structure and function; computer-aided drug design; computational structural biology; machine learning
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Special Issue Information

Dear Colleagues,

Network pharmacology is an emerging interdisciplinary field that integrates systems biology, network analysis, and pharmacology to explore the complex interactions between drugs, targets, and diseases. By analyzing the intricate networks of biological systems, network pharmacology aims to provide a holistic understanding of drug actions and their effects on the body, thereby addressing the multifaceted nature of diseases. This approach has revolutionized traditional drug discovery by shifting the focus from single-target to multi-target strategies, enabling the identification of novel therapeutic agents and the optimization of existing ones.

The purpose of this Special Issue is to provide a comprehensive overview of the state of the art in network pharmacology methodologies and their applications in drug discovery and development. We welcome original research articles, review articles, and short communications on one or more of the following topics:

  1. Development, implementation, and application of network pharmacology databases;
  2. Development and application of new network analysis tools and algorithms;
  3. Integration of multi-omics data in network pharmacology studies;
  4. Construction, visualization, and analysis of drug–target interaction networks;
  5. Identification of novel drug targets and pathways through network pharmacology;
  6. Application of network pharmacology in understanding complex diseases and multi-target drug discovery;
  7. Development and application of computational models for predicting drug efficacy and safety;
  8. Case studies on the successful application of network pharmacology in drug discovery and repurposing.

We hope that this Special Issue will serve as an entry point for newcomers into the exciting world of network pharmacology as well as a valuable reference for more experienced practitioners in the field.

Prof. Dr. Weiwei Han
Guest Editor

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Keywords

  • network pharmacology
  • machine learning
  • databases
  • drug discovery
  • computer-aided drug design (CADD)
  • data mining

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Published Papers (2 papers)

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16 pages, 4414 KiB  
Article
Network Pharmacology Revealing the Therapeutic Potential of Bioactive Components of Triphala and Their Molecular Mechanisms against Obesity
by Ratchanon Inpan, Chotiwit Sakuludomkan, Mingkwan Na Takuathung and Nut Koonrungsesomboon
Int. J. Mol. Sci. 2024, 25(19), 10755; https://doi.org/10.3390/ijms251910755 - 6 Oct 2024
Viewed by 574
Abstract
Obesity, characterized by the excessive accumulation of fat, is a prevalent metabolic disorder that poses a significant global health concern. Triphala, an herbal combination consisting of Phyllanthus emblica Linn, Terminalia chebula Retz, and Terminalia bellerica (Gaertn) Roxb, has emerged as a potential solution [...] Read more.
Obesity, characterized by the excessive accumulation of fat, is a prevalent metabolic disorder that poses a significant global health concern. Triphala, an herbal combination consisting of Phyllanthus emblica Linn, Terminalia chebula Retz, and Terminalia bellerica (Gaertn) Roxb, has emerged as a potential solution for addressing concerns related to obesity. This study aimed to investigate the network pharmacology and molecular docking of Triphala to identify its bioactive ingredients and their interactions with pathways associated with obesity. The bioactive compounds present in Triphala and genes linked to obesity were identified, followed by an analysis of the protein-protein interaction networks. Enrichment analysis, including Gene Ontology analysis and Kyoto Encyclopedia of Genes and Genomes pathway analysis, was conducted. Prominent genes and compounds were selected for further investigation through molecular docking studies. The study revealed a close correlation between obesity and the AKT1 and PPARG genes. The observed binding energy between beta-sitosterol, 7-dehydrosigmasterol, peraksine, α-amyrin, luteolin, quercetin, kaempferol, ellagic acid, and phyllanthin with AKT1 and PPARG indicated a favorable binding affinity. In conclusion, nine compounds showed promise in regulating these genes for obesity prevention and management. Further research is required to validate their specific effects. Full article
(This article belongs to the Special Issue Network Pharmacology: An Emerging Field in Drug Discovery)
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11 pages, 3207 KiB  
Article
Systemic Immune Factors and Risk of Allergic Contact Dermatitis: A Bidirectional Mendelian Randomization Study
by Yingxin Long, Wenzhang Dai, Kexin Cai, Yuan Xiao, Anqi Luo, Ziwei Lai, Junlin Wang, Lipeng Xu and Hong Nie
Int. J. Mol. Sci. 2024, 25(19), 10436; https://doi.org/10.3390/ijms251910436 - 27 Sep 2024
Viewed by 445
Abstract
Skin inflammation and immune regulation have been suggested to be associated with allergic contact dermatitis (ACD) progression, but whether the system’s immune regulation is a cause or a potential mechanism is still unknown. This study aims to assess the upstream and downstream of [...] Read more.
Skin inflammation and immune regulation have been suggested to be associated with allergic contact dermatitis (ACD) progression, but whether the system’s immune regulation is a cause or a potential mechanism is still unknown. This study aims to assess the upstream and downstream of systemic immune factors on ACD within a bidirectional Mendelian-randomization design. A bidirectional two-sample MR analysis was employed to implement the results from genome-wide association studies for 52 system immune factors and ACD. Genetic associations with systemic immune factors and ACD were obtained from the IEU Open GWAS project database. The inverse-variance weighted (IVW) method was adopted as the primary MR analysis, MR-Egger, weighted median, MR-pleiotropy residual sum, and outlier (MR-PRESSO) was also used as the sensitivity analyses. Only Tumor necrosis factor ligand superfamily member 11 (TNFS11) from among 52 systemic immune factors was associated with a protective effect of ACD. However, ACD was associated with a decrease in Interleukin-9 (IL9) and an increase in C-X-C motif chemokine 1 (GROα), Tumor necrosis factor ligand superfamily member 10 (TRAIL), C4, and complement factor B of the assessed systemic immune factors. This study identified TNFS11 as the upstream regulator and IL9, GROα, TRAIL, C4, and complement factor B as the downstream regulator of ACD, providing opportunities for new therapeutic exploitation of ACD. Nonetheless, these associations of systemic immune factors need to be verified in vivo. Full article
(This article belongs to the Special Issue Network Pharmacology: An Emerging Field in Drug Discovery)
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