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<p>Chemical profiling combined with computational analysis highlighted luteolin and chrysoeriol as candidate anti-colorectal cancer (CRC) compounds in Physalis Calyx seu Fructus (PCF) extract, potentially associated with MMP9 and CDK1. Ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) generated 23 annotated MS entries from PCF extracts, while bioinformatics analysis of Gene Expression Omnibus (GEO) datasets revealed 867 CRC-dysregulated genes. Weighted gene co-expression network analysis (WGCNA) and machine learning prioritized 397 core CRC genes enriched in cell cycle regulation, with CDK1 and MMP9 as top hubs. Network pharmacology mapped PCF-related compounds to 468 CRC targets, identifying 25 overlapping targets with core genes. Molecular docking showed that the putatively annotated compounds luteolin and chrysoeriol exhibited favorable binding to MMP9 and CDK1, respectively. 100-ns molecular dynamics (MD) simulations suggested structural stability for both complexes (RMSD: 2.7–2.8 Å). These findings suggest that luteolin- and chrysoeriol-related features may contribute to the anti-CRC potential of PCF by affecting cell-cycle-associated targets, although further experimental validation is required.</p>

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Elucidating the anti-colorectal cancer mechanism of Physalis Calyx seu Fructus extract via mass spectrometry-molecular networking and bioinformatics

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月28日

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  • Zikai Guo,
  • Tao Jiang,
  • Xiaoran Wang,
  • Xingyao Li,
  • Anqi Luo,
  • Weihan Li,
  • Yan Xiao,
  • Yumei He,
  • Yisong Liu

摘要

Chemical profiling combined with computational analysis highlighted luteolin and chrysoeriol as candidate anti-colorectal cancer (CRC) compounds in Physalis Calyx seu Fructus (PCF) extract, potentially associated with MMP9 and CDK1. Ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) generated 23 annotated MS entries from PCF extracts, while bioinformatics analysis of Gene Expression Omnibus (GEO) datasets revealed 867 CRC-dysregulated genes. Weighted gene co-expression network analysis (WGCNA) and machine learning prioritized 397 core CRC genes enriched in cell cycle regulation, with CDK1 and MMP9 as top hubs. Network pharmacology mapped PCF-related compounds to 468 CRC targets, identifying 25 overlapping targets with core genes. Molecular docking showed that the putatively annotated compounds luteolin and chrysoeriol exhibited favorable binding to MMP9 and CDK1, respectively. 100-ns molecular dynamics (MD) simulations suggested structural stability for both complexes (RMSD: 2.7–2.8 Å). These findings suggest that luteolin- and chrysoeriol-related features may contribute to the anti-CRC potential of PCF by affecting cell-cycle-associated targets, although further experimental validation is required.