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Molecular Mechanism Discovery of the Bioactive Phytochemicals against Different Diseases Based on Network Pharmacology and Molecular Docking

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: 31 July 2024 | Viewed by 2311

Special Issue Editor

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Guest Editor
Food Science and Technology Program, Department of Life Sciences, Beijing Normal University-Hong Kong Baptist University United International College, Zhuhai 519087, China
Interests: food science; phytochemicals; nutraceuticals; pharmaceuticals; functional foods; molecular nutrition; cell biology
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Special Issue Information

Dear Colleagues,

With the development of bioinformatics and the research of bioactive phytochemicals, network pharmacology and molecular docking technology have been proposed to study the molecular mechanism of phytochemicals in treating different diseases. In the past two decades, the research purpose of bioactive phytochemicals has shifted from isolation and validation of their biological activity in vitro and in vivo experiments to the molecular mechanisms of bioactive phytochemicals against various diseases. Previous research studies have found that many plant extracts can potentially treat different diseases. However, the specific bioactive phytochemicals in these extracts and molecular mechanisms are still unknown. Network pharmacology will be an advantageous research strategy in exploring the molecular mechanisms of bioactive phytochemicals in treating various diseases, as it can scientifically analyze molecular mechanisms involved in treating diseases by certain compounds, including protein targets, signaling pathways, biological processes, etc. As network pharmacology can predict the curing targets of disease through big data based on the structural similarity of phytochemicals and the prediction can be verified via molecular docking, the goal of this Special Issue is to collect the latest research findings on the molecular mechanism of bioactive phytochemicals against various diseases through network pharmacology combined with molecular docking.

Prof. Dr. Baojun Xu
Guest Editor

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  • molecular mechanism
  • phytochemicals
  • network pharmacology
  • molecular docking
  • diseases
  • curing targets
  • signaling pathway
  • biological processes

Published Papers (1 paper)

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24 pages, 15857 KiB  
Network Pharmacology and Bioinformatics Study of Geniposide Regulating Oxidative Stress in Colorectal Cancer
by Yingzi Wu, Jinhai Luo and Baojun Xu
Int. J. Mol. Sci. 2023, 24(20), 15222; https://doi.org/10.3390/ijms242015222 - 16 Oct 2023
Viewed by 1665
This study aims to identify the mechanism of geniposide regulating oxidative stress in colorectal cancer (CRC) through network pharmacology and bioinformatics analysis. Targets of geniposide, oxidative stress-related targets and targets related to CRC were applied from databases. The hub genes for geniposide regulating [...] Read more.
This study aims to identify the mechanism of geniposide regulating oxidative stress in colorectal cancer (CRC) through network pharmacology and bioinformatics analysis. Targets of geniposide, oxidative stress-related targets and targets related to CRC were applied from databases. The hub genes for geniposide regulating oxidative stress in CRC were identified with the protein–protein interaction (PPI) network. Furthermore, we applied Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment to analyze the hub genes from a macro perspective. We verified the hub genes by molecular docking, GEPIA, HPA and starBase database. We identified five hub genes: IL1B, GSK3B, NOS3, RELA and CDK4. GO analysis results suggested that the anti-colorectal cancer effect of geniposide by regulating oxidative stress is possibly related to the influence of multiple biological processes, including response to temperature stimulus, response to alkaloid, nitric oxide biosynthetic process, nitric oxide metabolic process, reactive nitrogen species metabolic process, cellular response to peptide, etc. KEGG enrichment analysis results indicated that the PI3K–Akt signaling pathway, IL-17 signaling pathway, p53 signaling pathway, NF-κB signaling pathway and NOD-like receptor signaling pathway are likely to be the significant pathways. Molecular docking results showed that the geniposide had a good binding activity with the hub genes. This study demonstrates that geniposide can regulate oxidative stress in CRC, and induction of oxidative stress is one of the possible mechanisms of anti-recurrence and metastasis effects of geniposide against CRC. Full article
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