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<p>Lichen-derived compounds have demonstrated promising anti-cancer potential, attributed to their bioavailability and unique structural properties. This study evaluates the therapeutic efficacy of five lichen compounds—fumarprotocetraric acid, salazinic acid, evernic acid, sekikaic acid, and lobaric acid—against cervical cancer, using molecular docking, density functional theory (DFT), and molecular dynamics (MD) simulations. Drug-likeness validation confirmed that evernic acid, topotecan, and ifosfamide adhere to Lipinski’s rule of five. Molecular docking against ten cervical cancer target proteins revealed high binding affinities, with fumarprotocetraric acid (− 10.4&#xa0;kcal/mol against 1KTZ), salazinic acid (− 10.9&#xa0;kcal/mol against 2PVF), and evernic acid (− 11.3&#xa0;kcal/mol against 2BIM) outperforming standard drugs such as topotecan (− 10.2&#xa0;kcal/mol against 2BIM). ADME (Absorption, Distribution, Metabolism, and Excretion) profiling confirmed favorable pharmacokinetics, with salazinic acid exhibiting the highest human intestinal absorption (89.35%). Bioactivity analysis further supported enhanced activity for lichen compounds (0.0–5.0) compared to standard drugs (− 5.0–0.0). DFT analysis demonstrated lower energy gaps for fumarprotocetraric acid (− 0.1806&#xa0;eV) and salazinic acid (− 0.1632&#xa0;eV), indicating high chemical reactivity. MD simulations confirmed greater stability of lichen-protein complexes over anti-cancer drugs, with the 2BIM-evernic acid complex displaying the highest Molecular Mechanics Generalized Born Surface Area (MMGBSA) binding energy (− 114.29&#xa0;kcal/mol). These findings highlight the therapeutic potential of fumarprotocetraric acid, salazinic acid, and evernic acid, warranting further preclinical investigations to establish their efficacy against cervical cancer.</p>

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Exploring lichen-derived compounds as potential anti-cervical cancer agents: an DFT and MD simulation analysis

  • 期刊论文

  • 发表日期：

    2025年8月9日

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  • Balasubramanian Murugesan,
  • Bharath Somasundram,
  • Gopinath Samykannu,
  • Ponmurugan Karuppiah,
  • Nithya Muthusamy,
  • K. Agalya,
  • V. Bharathi

摘要

Lichen-derived compounds have demonstrated promising anti-cancer potential, attributed to their bioavailability and unique structural properties. This study evaluates the therapeutic efficacy of five lichen compounds—fumarprotocetraric acid, salazinic acid, evernic acid, sekikaic acid, and lobaric acid—against cervical cancer, using molecular docking, density functional theory (DFT), and molecular dynamics (MD) simulations. Drug-likeness validation confirmed that evernic acid, topotecan, and ifosfamide adhere to Lipinski’s rule of five. Molecular docking against ten cervical cancer target proteins revealed high binding affinities, with fumarprotocetraric acid (− 10.4 kcal/mol against 1KTZ), salazinic acid (− 10.9 kcal/mol against 2PVF), and evernic acid (− 11.3 kcal/mol against 2BIM) outperforming standard drugs such as topotecan (− 10.2 kcal/mol against 2BIM). ADME (Absorption, Distribution, Metabolism, and Excretion) profiling confirmed favorable pharmacokinetics, with salazinic acid exhibiting the highest human intestinal absorption (89.35%). Bioactivity analysis further supported enhanced activity for lichen compounds (0.0–5.0) compared to standard drugs (− 5.0–0.0). DFT analysis demonstrated lower energy gaps for fumarprotocetraric acid (− 0.1806 eV) and salazinic acid (− 0.1632 eV), indicating high chemical reactivity. MD simulations confirmed greater stability of lichen-protein complexes over anti-cancer drugs, with the 2BIM-evernic acid complex displaying the highest Molecular Mechanics Generalized Born Surface Area (MMGBSA) binding energy (− 114.29 kcal/mol). These findings highlight the therapeutic potential of fumarprotocetraric acid, salazinic acid, and evernic acid, warranting further preclinical investigations to establish their efficacy against cervical cancer.