Predicting Mechanism for Myristica Fragrans Houtt. in Treating Hepatocellular Carcinoma Through Network Pharmacology and Molecular Docking

DOI

10.2991/978-94-6463-829-5_21How to use a DOI?

Keywords

Myristica Fragrans Houtt; Hepatocellular Carcinoma; Network Pharmacology; Molecular Docking; Signaling Pathway

Abstract

Aim: This study aimed to evaluate the therapeutic potential and mechanisms of Myristica fragrans Houtt. (MF) in hepatocellular carcinoma (HCC) using network pharmacology and molecular docking. Methods: Active compounds of MF were identified via the TCMSP database, and corresponding targets were predicted using Systematic Pharmacology Database and Analysis Platform (TCMSP) and Swiss Target Prediction database. HCC-related targets were retrieved from GeneCards and intersected with MF targets to identify potential therapeutic targets. Protein-protein interaction (PPI) networks were constructed using STRING, and core targets were screened based on degree centrality. Functional enrichment analyses (GO and KEGG) were conducted via the DAVID database. Finally, molecular docking was performed to validate interactions between key compounds and core targets. Results: Nine active compounds of MF were identified, corresponding to 241 targets related to HCC. PPI analysis revealed 42 core targets, with AKT1, SRC, EGFR, HSP90AA1, and CASP3 as key nodes. Licarin B, threo-austrobailignan-5, and Kudos were identified as main active constituents. GO enrichment indicated involvement in biological processes such as apoptosis, protein phosphorylation, and cell proliferation. KEGG analysis highlighted key pathways including PI3K-AKT, VEGF, and hepatitis B signaling. Molecular docking confirmed strong binding affinities of Licarin B, threo-austrobailignan-5, and isoguaiacin to AKT1, SRC, and EGFR. Conclusion: Myristica fragrans exhibits therapeutic potential against HCC via multi-target, multi-component, and multi-pathway mechanisms. These findings provide a theoretical basis for further development of MF as a complementary treatment for HCC.

Copyright

© 2025 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Weijian Tan
AU  - Chengfei Huang
AU  - Junrong Zhang
AU  - Tao Jiang
AU  - Jiayin Yu
AU  - Siqi Wei
AU  - Shiqi Peng
AU  - Wenzhong Hu
PY  - 2025
DA  - 2025/08/28
TI  - Predicting Mechanism for Myristica Fragrans Houtt. in Treating Hepatocellular Carcinoma Through Network Pharmacology and Molecular Docking
BT  - Proceedings of the 2025 International Conference on Chemical Engineering and Biological Science (CEBS 2025)
PB  - Atlantis Press
SP  - 191
EP  - 206
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-829-5_21
DO  - 10.2991/978-94-6463-829-5_21
ID  - Tan2025
ER  -