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<p>Piperine, a natural alkaloid found in black pepper (<i>Piper nigrum</i>), has the chemical formula C₁₇H₁₉NO₃ and a molecular weight of 285.34&#xa0;g/mol. This research investigated its effect on the mTOR protein, which plays a crucial role in cancer development, using molecular docking, dynamic simulations, MTT, and scratch wound assays on the HCT-116 colon cancer cell line. Molecular docking revealed that piperine exhibited a binding affinity of −&#xa0;8.3&#xa0;kcal/mol to the mTOR protein, which is significantly comparable to rapamycin's binding affinity of −&#xa0;8.8&#xa0;kcal/mol, a well-known mTOR inhibitor. This comparison highlights that piperine demonstrates a substantial ability to interact with the mTOR binding site, making it a potential candidate for further evaluation. Molecular dynamics simulation studies over 100&#xa0;ns confirmed that piperine remains stable and firmly bound to the mTOR active site, binding in an ATP-competitive mode. MTT assay results revealed that piperine significantly reduced cancer cell viability, with IC50 values of 84.5 ± 0.5&#xa0;µM at 24&#xa0;h, 46.3 ± 0.26&#xa0;µM at 48&#xa0;h, and 19.73 ± 0.25&#xa0;µM at 72&#xa0;h, while the scratch wound assay confirmed its inhibition of cancer cell migration, suggesting potential to suppress metastasis. These findings indicate that piperine is a promising mTOR inhibitor with potential applications in cancer therapy, though further research is needed.</p>

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Molecular dynamics and experimental evaluation of piperine as a potential mTOR inhibitor in colon cancer cells

  • 期刊论文

  • 发表日期：

    2025年3月28日

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  • Ifat Jan,
  • Tabasum Ali,
  • Rafat Ali,
  • Nida Jamil Khan,
  • Khurshid Iqbal Andrabi,
  • Ghulam Nabi Bader

摘要

Piperine, a natural alkaloid found in black pepper (Piper nigrum), has the chemical formula C₁₇H₁₉NO₃ and a molecular weight of 285.34 g/mol. This research investigated its effect on the mTOR protein, which plays a crucial role in cancer development, using molecular docking, dynamic simulations, MTT, and scratch wound assays on the HCT-116 colon cancer cell line. Molecular docking revealed that piperine exhibited a binding affinity of − 8.3 kcal/mol to the mTOR protein, which is significantly comparable to rapamycin's binding affinity of − 8.8 kcal/mol, a well-known mTOR inhibitor. This comparison highlights that piperine demonstrates a substantial ability to interact with the mTOR binding site, making it a potential candidate for further evaluation. Molecular dynamics simulation studies over 100 ns confirmed that piperine remains stable and firmly bound to the mTOR active site, binding in an ATP-competitive mode. MTT assay results revealed that piperine significantly reduced cancer cell viability, with IC50 values of 84.5 ± 0.5 µM at 24 h, 46.3 ± 0.26 µM at 48 h, and 19.73 ± 0.25 µM at 72 h, while the scratch wound assay confirmed its inhibition of cancer cell migration, suggesting potential to suppress metastasis. These findings indicate that piperine is a promising mTOR inhibitor with potential applications in cancer therapy, though further research is needed.