Frontiers in bioinformatics · 2026
Unveiling the potential of apigenin and kaempferol against colon cancer: an integrated network pharmacology and docking approach.
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Selvakumar Anushya, Chandran Perpetual Ansel, Shraddha Sai, Dharshini Loganathan Chandramani Priya, Perumal Sarath, Karuppasamy Ramanathan, Mandal Abul Kalam Azad
Аннотация
BACKGROUND: Colon cancer is one of the prevalent and deadly malignancies, requiring advanced treatment strategies.
METHODS: IMPPAT database, drug-likeliness, bioavailability scores, and Lipinski/Ghosh rules were utilized to screen the phytochemicals. STITCH, SwissTargetPrediction, CTD, and GeneCards were utilized for target gene retrieval (Apigenin and Kaempferol). From GeneCards, OMIM, and the NCBI Ensembl database, colon cancer-related genes were collected. The PPI network was built from the overlapping genes using STRING and Cytoscape. 10 hub genes were screened using the MCC algorithm and subjected to functional enrichment and mutation frequency analysis. Genes with high mutation frequency were selected for molecular docking and MDS.
RESULTS: A total of 292 overlapping targets between the two compounds and colon cancer-related genes were identified. The PPI network resulted in ten hub genes (AKT1, IL6, JUN, NFKB1, STAT3, TNF, BCL2, IL1B, HIF1A, and TGFB1). These were significantly enriched in key oncogenic pathways. Mutation frequency analysis revealed recurrent alterations in AKT1, NFKB1, and HIF1A. Docking studies showed strong binding of Apigenin and Kaempferol with AKT1, exhibiting binding energies of -9.4 and -9.2 kcal/mol, respectively. To further assess the binding stability of the apigenin-AKT1 complex, a 100 ns MDS was performed, which confirmed the structural stability.
CONCLUSION: Apigenin and kaempferol showed potential as dual-targeting agents for colon cancer therapy. Cell culture and animal model studies in future are warranted to substantiate the mechanistic roles in tumor suppression.
METHODS: IMPPAT database, drug-likeliness, bioavailability scores, and Lipinski/Ghosh rules were utilized to screen the phytochemicals. STITCH, SwissTargetPrediction, CTD, and GeneCards were utilized for target gene retrieval (Apigenin and Kaempferol). From GeneCards, OMIM, and the NCBI Ensembl database, colon cancer-related genes were collected. The PPI network was built from the overlapping genes using STRING and Cytoscape. 10 hub genes were screened using the MCC algorithm and subjected to functional enrichment and mutation frequency analysis. Genes with high mutation frequency were selected for molecular docking and MDS.
RESULTS: A total of 292 overlapping targets between the two compounds and colon cancer-related genes were identified. The PPI network resulted in ten hub genes (AKT1, IL6, JUN, NFKB1, STAT3, TNF, BCL2, IL1B, HIF1A, and TGFB1). These were significantly enriched in key oncogenic pathways. Mutation frequency analysis revealed recurrent alterations in AKT1, NFKB1, and HIF1A. Docking studies showed strong binding of Apigenin and Kaempferol with AKT1, exhibiting binding energies of -9.4 and -9.2 kcal/mol, respectively. To further assess the binding stability of the apigenin-AKT1 complex, a 100 ns MDS was performed, which confirmed the structural stability.
CONCLUSION: Apigenin and kaempferol showed potential as dual-targeting agents for colon cancer therapy. Cell culture and animal model studies in future are warranted to substantiate the mechanistic roles in tumor suppression.