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Mechanistic insights into the effects of Tris-2-butoxyethyl phosphate on multiple cancers using network toxicology
Hongting Lu1, Pengyu Huang1, Bingqi Huang1
1Department of Thoracic and Cardiovascular Surgery, The First Affiliated Hospital of Guangxi Medical University, Nanning, 530021, Guangxi Zhuang Autonomous Region, P. R. China.
Abstract:
This study investigates the potential mechanisms by which Tris(2-butoxyethyl) phosphate (TBEP) may contribute to the development and progression of human malignancies. Fourteen representative cancer types were selected to explore the molecular pathways through which TBEP may exert its effects. By integrating network toxicology, molecular docking, and molecular dynamics (MD) simulations, we elucidated the underlying mechanisms of TBEP-related carcinogenicity. Potential targets associated with these malignancies were identified using multiple databases, including Public Chemical Database (PubChem), Search Tool for Interacting Chemicals (STITCH), SwissTargetPrediction, The Human Gene Database (GeneCards), the Online Mendelian Inheritance in Man (OMIM), and the Therapeutic Target Database (TTD). Core targets were further screened through STRING analysis and visualized using Cytoscape software. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were then performed to characterize the biological functions and pathways involved Three-dimensional structures of the core target proteins were retrieved from the Protein Data Bank (PDB), optimized using PyMOL (version 3.0.3), and subjected to molecular docking with AutoDock Vina to assess their binding affinities with TBEP. The stability of the resulting protein-ligand complexes was validated through MD simulations using GROMACS 2022. Finally, the relevance of the identified cancer types was confirmed using The Cancer Genome Atlas (TCGA) and Genotype-Tissue Expression (GTEx) databases. Overall, our findings suggest that TBEP may promote cancer development by interacting with key targets such as SRC and CASP3 and modulating critical signaling pathways. This study provides new insights into the potential carcinogenic mechanisms of TBEP and offers a theoretical foundation for future prevention and therapeutic strategies.
Insights
Tris(2-butoxyethyl) phosphate (TBEP) may promote cancer by interacting with key targets like SRC and CASP3. This study reveals TBEP
Area of Science:
- Toxicology
- Molecular Biology
- Computational Chemistry
Background:
- Tris(2-butoxyethyl) phosphate (TBEP) is investigated for its potential role in human cancer development.
- Understanding the molecular mechanisms of TBEP-induced carcinogenicity is crucial for public health.
Purpose of the Study:
- To elucidate the molecular pathways and identify key targets through which TBEP may contribute to human malignancies.
- To provide a theoretical basis for TBEP-related cancer prevention and treatment strategies.
Main Methods:
- Integrated network toxicology, molecular docking, and molecular dynamics (MD) simulations.
- Utilized multiple databases (PubChem, STITCH, GeneCards, etc.) for target identification.
- Performed bioinformatics analyses (STRING, GO, KEGG) and validated findings with TCGA and GTEx data.
Main Results:
- Identified potential cancer-related targets for TBEP, including SRC and CASP3.
- Elucidated critical signaling pathways modulated by TBEP.
- Confirmed the stability of TBEP-protein interactions through MD simulations.
Conclusions:
- TBEP may promote cancer development by targeting key proteins and altering essential signaling pathways.
- This research offers novel insights into TBEP's carcinogenic mechanisms.
- Provides a foundation for developing targeted interventions against TBEP-induced cancers.
