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<p>Plant derived bioactive compounds particularly secondary metabolites exhibit diverse pharmacological effects and play a vital role in treating various diseases. <i>Artemisia argyi</i>, a member of the medicinal mugwort family, has been traditionally used to manage conditions such as kidney disease, epilepsy, typhoid, and digestive disorders. Chronic inflammation in the tissue microenvironment can lead to oncogenic modifications and pro-tumorigenic processes. Chronic inflammation negatively regulates antitumoral immune responses, making it a marker of cancer and a promising target for cancer therapy. This study aims to investigate the therapeutic potential of <i>A. argyi</i> derived secondary metabolites in modulating chronic inflammation and their possible role in preventing cancer development by integrated in silico analysis targeting inflammation associated oncogenic pathways. A library of 155 phytochemicals, primarily derived from <i>A. argyi</i> was built and analyzed using molecular docking. The top ten compounds, selected based on their binding affinities ranging from − 8.0 to − 8.9&#xa0;kcal/mol were further characterized via a deep learning predicted binding affinity model and subsequently, four lead compounds (Artemisin, Arteannuin B, Quercetin, and Thymol) were identified using ADMET analysis. MD simulations conducted on Artemisin and Quercetin complexes to assess their stability, drug-likeness, and therapeutic potential, in conjunction with literature evidence and docking results, revealed that both compounds possess favorable pharmacokinetic and drug-likeness properties. They also demonstrated stable interactions with target proteins, confirming their structural stability and therapeutic potential. Overall, the findings highlight A. argyi–derived phytochemicals, particularly Artemisin and Quercetin, as promising candidates for the development of novel therapeutics targeting inflammation-associated oncogenic pathways in liver cancer.</p>

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Harnessing Artemisia argyi’s phytochemicals: a deep learning and molecular docking approach for targeting cancer and inflammation

  • 期刊论文

  • 发表日期：

    2025年11月28日

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  • Ahad Mehmood,
  • Humera Nazir,
  • Yilin Luo,
  • Kamran Ahmad,
  • Fatima Urooj,
  • Yongjun Wu

摘要

Plant derived bioactive compounds particularly secondary metabolites exhibit diverse pharmacological effects and play a vital role in treating various diseases. Artemisia argyi, a member of the medicinal mugwort family, has been traditionally used to manage conditions such as kidney disease, epilepsy, typhoid, and digestive disorders. Chronic inflammation in the tissue microenvironment can lead to oncogenic modifications and pro-tumorigenic processes. Chronic inflammation negatively regulates antitumoral immune responses, making it a marker of cancer and a promising target for cancer therapy. This study aims to investigate the therapeutic potential of A. argyi derived secondary metabolites in modulating chronic inflammation and their possible role in preventing cancer development by integrated in silico analysis targeting inflammation associated oncogenic pathways. A library of 155 phytochemicals, primarily derived from A. argyi was built and analyzed using molecular docking. The top ten compounds, selected based on their binding affinities ranging from − 8.0 to − 8.9 kcal/mol were further characterized via a deep learning predicted binding affinity model and subsequently, four lead compounds (Artemisin, Arteannuin B, Quercetin, and Thymol) were identified using ADMET analysis. MD simulations conducted on Artemisin and Quercetin complexes to assess their stability, drug-likeness, and therapeutic potential, in conjunction with literature evidence and docking results, revealed that both compounds possess favorable pharmacokinetic and drug-likeness properties. They also demonstrated stable interactions with target proteins, confirming their structural stability and therapeutic potential. Overall, the findings highlight A. argyi–derived phytochemicals, particularly Artemisin and Quercetin, as promising candidates for the development of novel therapeutics targeting inflammation-associated oncogenic pathways in liver cancer.