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Purpose <p>Oral squamous cell carcinoma (OSCC) is a major health concern, particularly in developing countries such as India, where delayed diagnosis frequently prevents therapeutic intervention. Focusing on the key molecular pathways that trigger OSCC progression is required to improve patient prognosis. Curcumin, a polyphenolic compound obtained from Curcuma longa, and paclitaxel, a microtubule-stabilizing drug, were tested for their anti-cancer activity against 9 key biomarker proteins involved in oral cancer progression: EGFR, BCL-2, NF-κB, MMP-9, STAT3, and cadherins.</p> Methods <p>To compare ligand-target interactions and drug-likeness features, we used rigorous computational methods such as ADME profiling, molecular docking, post-docking MM-GBSA analysis, and 100 ns molecular dynamics simulations.</p> Results <p>Curcumin demonstrated favorable pharmacokinetic properties and improved binding affinity compared with paclitaxel against most targets, such as MMP-9, EGFR, and BCL-2. Interestingly, molecular dynamics simulation confirmed curcumin-EGFR complex stability and high-affinity tight binding, as proven by good MM-GBSA energy and minimum RMSD fluctuation.</p> Conclusion <p>Our findings establish curcumin as a promising multi-targeted therapeutic drug capable of regulating many carcinogenic pathways and improving OSCC prognosis.</p>

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In Silico Insight into the Anti-Cancerous Effects of Curcumin and Paclitaxel Against Key Proteins Linked to Oral Cancer Progression; ADMET, Molecular Docking, and Dynamics Simulation Studies

  • 期刊论文

  • 发表日期：

    2026年3月10日

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  • Ashok Anjana,
  • R Sathishkumar,
  • Alagiri Anju,
  • Parthiban Janani,
  • Velayutham Meiyalagan

摘要

Purpose

Oral squamous cell carcinoma (OSCC) is a major health concern, particularly in developing countries such as India, where delayed diagnosis frequently prevents therapeutic intervention. Focusing on the key molecular pathways that trigger OSCC progression is required to improve patient prognosis. Curcumin, a polyphenolic compound obtained from Curcuma longa, and paclitaxel, a microtubule-stabilizing drug, were tested for their anti-cancer activity against 9 key biomarker proteins involved in oral cancer progression: EGFR, BCL-2, NF-κB, MMP-9, STAT3, and cadherins.

Methods

To compare ligand-target interactions and drug-likeness features, we used rigorous computational methods such as ADME profiling, molecular docking, post-docking MM-GBSA analysis, and 100 ns molecular dynamics simulations.

Results

Curcumin demonstrated favorable pharmacokinetic properties and improved binding affinity compared with paclitaxel against most targets, such as MMP-9, EGFR, and BCL-2. Interestingly, molecular dynamics simulation confirmed curcumin-EGFR complex stability and high-affinity tight binding, as proven by good MM-GBSA energy and minimum RMSD fluctuation.

Conclusion

Our findings establish curcumin as a promising multi-targeted therapeutic drug capable of regulating many carcinogenic pathways and improving OSCC prognosis.