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Background <p>Oral lichen planus (OLP) is a chronic mucocutaneous autoimmune skin disease without a proper pathophysiology and approved therapy. As a result, several repurposed drugs have been used in clinical practice, and it remains unclear which one holds greater potential.</p> Aim <p>The present study employs a network pharmacology to explore the disease biology and further investigate the target-specific binding efficacy of repurposed drugs.</p> Materials and methods <p>Twenty-eight repurposed drug’s (<b>D1</b>-<b>D28</b>) efficacies against twelve targets were investigated using PyRx 0.8-AutoDock 4.2 software. Further, drug stability and reactivity were studied using molecular dynamics (MD) simulation at 200 ns, Gibbs free energy, frontier molecular orbital theory, and structural activity relationship.</p> Results <p>The above computational investigation suggested betamethasone (<b>D2</b>/BETA) and triamcinolone acetonide (<b>D28</b>/TACA) are two potential drugs, predominantly demonstrating higher binding efficacy against the glucocorticoid receptor (GR). Further, MD simulation, free-energy calculation revealed that <b>D28/</b>TACA was comparatively more stable than <b>D2</b>/BETA.</p> Conclusion <p>The network pharmacology explored possible drug targets for drug discovery and showed that <b>D28/</b>TACA is a more effective treatment option among repurposed drugs.</p>

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Target-specific therapeutic assessment of repurposed drug candidates for oral lichen planus: a network pharmacology-molecular dynamics simulation guided investigation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月19日

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  • Alaka Sahoo,
  • Shasank Sekhar Swain,
  • Satya Ranjan Singh,
  • Atala Bihari Jena,
  • Sudhir Kumar Paidesetty,
  • Asim K. Duttaroy,
  • Maitreyee Panda

摘要

Background

Oral lichen planus (OLP) is a chronic mucocutaneous autoimmune skin disease without a proper pathophysiology and approved therapy. As a result, several repurposed drugs have been used in clinical practice, and it remains unclear which one holds greater potential.

Aim

The present study employs a network pharmacology to explore the disease biology and further investigate the target-specific binding efficacy of repurposed drugs.

Materials and methods

Twenty-eight repurposed drug’s (D1-D28) efficacies against twelve targets were investigated using PyRx 0.8-AutoDock 4.2 software. Further, drug stability and reactivity were studied using molecular dynamics (MD) simulation at 200 ns, Gibbs free energy, frontier molecular orbital theory, and structural activity relationship.

Results

The above computational investigation suggested betamethasone (D2/BETA) and triamcinolone acetonide (D28/TACA) are two potential drugs, predominantly demonstrating higher binding efficacy against the glucocorticoid receptor (GR). Further, MD simulation, free-energy calculation revealed that D28/TACA was comparatively more stable than D2/BETA.

Conclusion

The network pharmacology explored possible drug targets for drug discovery and showed that D28/TACA is a more effective treatment option among repurposed drugs.