In silico Prediction of Anticancer Potential of Cajanus cajan (L.) Millsp Phytochemicals as Multi-Target Inhibitors of CTNNB1, BRAF, FGFR and EGFR in Hepatocellular Carcinoma (HCC)

Sibashish Kityania; Deepa Nath; Priyakshi Nath; Tamim Ahmed; Monjur Ahmed Laskar; Satyajit D. Sarker; Anupam Das Talukdar

doi:10.53941/jmnp.2026.100001

Abstract

Hepatocellular carcinoma (HCC) is the world’s fifth most prevalent malignancy and the second major cause of cancer-related mortality. Although synthetic and plant-based therapies are used to treat a variety of liver illnesses, treatments for HCC are frequently associated with considerable adverse effects as well as drug resistance. Plant-derived natural bioactive compounds, which are known for their low toxicity and protective properties, offer a possibly safer choice for HCC treatment. This study focuses on the most potent plant bioactive compounds for developing new therapeutic alternatives against Hepatocellular carcinoma. A primary phytochemical evaluation was carried out on Cajanus cajan (L.) Millsp., exploring both qualitative and quantitative assays and an analysis of its antioxidant properties using DPPH. Metabolites profiling using LC-MS analysis identified 88 phytochemicals from the methanolic extract of the selected plant as bioactive compounds. The HCC molecular target, such as CTNNB1, was identified through the network analysis and BRAF, FGFR and EGFR, were selected based literature study, and their 3D structures were retrieved from the RCSB Protein Data Bank (PDB, https://www.rcsb.org/ (accessed on 12 November 2025). Ligand structures were retrieved from the NCBI PubChem database (https://pubchem.ncbi.nlm.nih.gov/ (accessed on 12 November 2025) and converted into 3D sdf. format for molecular docking analysis. Molegro Virtual Docker (MVD) 6.0 to evaluate the Molecular docking studies considering the interaction between the selected ligands and HCC targets, and compare with positive controls. Among the compounds evaluated, Cis-Mulberroside A, Asperuloside tetraacetate, Rutin, Biorobin and Cassiaside C showed better binding efficiency with the selected targets compared with the positive controls of respective targets. Among these, Cis-Mulberroside A (also referred to as Mulberroside D), a stilbenoid glycoside, exhibited the highest binding affinity for CTNNB1, BRAF, FGFR and EGFR, outperforming the reference compounds. These results suggest that Mulberroside D holds significant inhibitory potential against critical targets in hepatocellular carcinoma (HCC), particularly CTNNB1, BRAF, FGFR and EGFR, which are crucial in the signaling pathways of HCC progression. Based on the phytochemical analysis along with metabolite profiling, Cis-Mulberroside A, stands most prominent bioactive constituent. The molecular docking scores and hydrogen bonding analysis of the selected targets compared to the respective positive control, Cis-Mulberroside A, revealed as a promising compound and could be a potential bioactive phytoconstituent for a valuable drug lead for future use in hepatocellular carcinoma (HCC).

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