ORIGINAL RESEARCH article
Front. Bioinform.
Sec. Network Bioinformatics
Unveiling the potential of Apigenin and Kaempferol against Colon Cancer: An integrated Network Pharmacology and Docking Approach
Provisionally accepted
Anushya Selvakuar1Perpetual Ansel Chandran1Sai Shraddha1
Priya Dharshini L C1Sarath Perumal1
Ramanathan Karuppasamy1
Abul Kalam Azad Mandal1,2*- 1School of Biosciences and Technology, Vellore Institute of Technology, Vellore, India
- 2Vellore Institute of Technology, Vellore, India
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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.
Keywords: Apigenin, Camellia sinensis, Colon Cancer, Kaempferol, molecular docking, Molecular Dynamics Simulation, Network Pharmacology
Received: 10 Sep 2025; Accepted: 29 Jan 2026.
Copyright: © 2026 Selvakuar, Chandran, Shraddha, Dharshini L C, Perumal, Karuppasamy and Mandal. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Abul Kalam Azad Mandal
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