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Shikonin, a natural compound, shows promise against HPV31, which is linked to cervical cancer through its E6 oncoprotein. This study explores Shikonin’s potential to inhibit E6, restoring the tumor suppressor p53. Molecular docking reveals Shikonin binding strongly to key residues of E6, including Tyrosine 32, Leucine 50, and Cysteine 62, which are crucial for p53 degradation. Molecular dynamics simulations confirm that Shikonin maintains stable interactions with these residues, as indicated by minimal RMSD fluctuations and consistent hydrogen bonding throughout the simulation. Principal Component Analysis (PCA) suggests that Shikonin induces structural changes in E6, potentially hindering its ability to degrade p53 and, therefore, its oncogenic activity. This suggests Shikonin may serve as an inhibitor of HPV31, promoting the restoration of p53 function. Further in vitro and in vivo studies are needed to confirm its effectiveness as a therapeutic agent for HPV-related cervical cancer.

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Computational Docking and Therapeutic Potential of Shikonin in Inhibiting HPV31 Infection: Targeting the E6 Protein Region

  • 会议论文

  • 发表日期：

    2026年

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  • Malika Allali,
  • Idriss Mimoudi,
  • Khaoula Errafii,
  • Youssef Bakri,
  • Hassan Ghazal,
  • Salsabil Hamdi

摘要

Shikonin, a natural compound, shows promise against HPV31, which is linked to cervical cancer through its E6 oncoprotein. This study explores Shikonin’s potential to inhibit E6, restoring the tumor suppressor p53. Molecular docking reveals Shikonin binding strongly to key residues of E6, including Tyrosine 32, Leucine 50, and Cysteine 62, which are crucial for p53 degradation. Molecular dynamics simulations confirm that Shikonin maintains stable interactions with these residues, as indicated by minimal RMSD fluctuations and consistent hydrogen bonding throughout the simulation. Principal Component Analysis (PCA) suggests that Shikonin induces structural changes in E6, potentially hindering its ability to degrade p53 and, therefore, its oncogenic activity. This suggests Shikonin may serve as an inhibitor of HPV31, promoting the restoration of p53 function. Further in vitro and in vivo studies are needed to confirm its effectiveness as a therapeutic agent for HPV-related cervical cancer.