article · Scientific Reports
Oral squamous cell carcinoma requires new treatment strategies. An investigation combining computational analysis and laboratory testing evaluated the anticancer effects of phytochemicals from Albizia lebbeck. Network pharmacology identified targets linked to oral cancer, and molecular docking alongside molecular dynamics simulations assessed compounds including kaempferol, quercetin-3-d-xyloside, alpha-gurjunene, and hexadecanal. These compounds demonstrated strong binding affinity and stability with cancer-related targets such as AKT1 and SRC, comparing favourably to established reference inhibitors. In laboratory tests, an aqueous leaf extract of Albizia lebbeck showed antioxidant activity and dose-dependent cytotoxicity against KB oral cancer cells. The extract triggered programmed cell death, suppressed cell migration, modulated inflammatory mediators, and regulated genes associated with oncogenic signalling, cell growth, apoptosis, and necroptosis. These findings highlight the potential of these plant-derived compounds, indicating that further mechanistic studies and in vivo testing are warranted.
Oral squamous cell carcinoma is a major global health issue that demands alternative therapeutic options. By demonstrating how compounds from Albizia lebbeck target cancer-related proteins and suppress malignant cell behaviours in laboratory models, this research provides foundational evidence for exploring plant-based compounds as potential drug candidates or supportive treatments in oral cancer care.
This work points towards potential lead compounds for pharmaceutical drug discovery pipelines targeting oral squamous cell carcinoma. The immediate users are academic and industrial drug discovery teams focused on natural products and oncology targets such as AKT1 and SRC. The research remains at an early discovery stage, having been tested exclusively in computational models and in vitro cell cultures, requiring substantial in vivo validation and toxicity profiling before any clinical development.
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Oral squamous cell carcinoma (OSCC) poses a significant global health issue, highlighting the need for new treatment options. This study assessed the anticancer effects of phytochemicals from Albizia lebbeck against oral cancer using a combination of in silico and in vitro methods. Network pharmacology revealed important targets related to oral cancer, and compounds such as alpha-gurjunene, β-sitosterol, indene, kaempferol, and quercetin-3- d -xyloside underwent evaluation through drug-likeness predictions, molecular docking, and 200 ns molecular dynamics simulations. The aqueous leaf extract of A. lebbeck was also tested for its antioxidant properties and cytotoxicity against KB cells using DPPH and MTT assays, using doxorubicin as the positive control. Anticancer mechanisms were explored through apoptosis assays, evaluation of reactive oxygen species (ROS) production, wound-healing tests, cell cycle analysis, ELISA, and qRT-PCR. Molecular docking showed that the selected phytochemicals had strong binding affinities for the target proteins. Quercetin-3- d -xyloside achieved the highest XP docking score against AKT1 (− 9.179 kcal/mol), while kaempferol showed the greatest binding affinity against SRC (− 10.519 kcal/mol). Molecular dynamics simulations affirmed stable interactions between the protein and ligands, with hexadecanal (1.86 Å) and α-gurjunene (1.82 Å) showing stability similar to that of the AKT1 reference inhibitor AZD5363 (1.88 Å). Hexadecanal (3.27 Å) and quercetin (3.40 Å) displayed greater backbone stability than the SRC reference inhibitor ponatinib (4.90 Å). The extract demonstrated strong antioxidant activity and dose-dependent cytotoxicity (IC₅₀ = 410.2 µg/mL). It induced apoptosis, inhibited cell movement, affected inflammatory mediators, and adjusted the expression of genes linked to oncogenic signaling, cell growth, apoptosis, and necroptosis. These results indicate that A. lebbeck phytochemicals interact with several targets associated with oral cancer and exhibit promising antioxidant and anticancer properties, warranting further research into their mechanisms and in vivo validation.
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DOI: 10.1038/s41598-026-66965-5
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