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<p>Triple-negative breast cancer (TNBC) represents a subtype characterized by aggressive behavior and limited treatment options. Lignans, a class of natural chemicals found in plants, have been shown to have anticancer properties. In this study, we evaluated the possibility of lignans in targeting cMET, a receptor tyrosine kinase associated with aggressive TNBC. This in-silico study aimed to screen nine lignans to evaluate their drug-likeness, pharmacokinetic behavior, and toxicity profiles, and to identify a potential natural candidate capable of effectively targeting both wild-type and mutant forms of c-Met in TNBC. Among the 9 compounds, enterodiol and (−)-secoisolariciresinol emerged with promising safety profiles and drug-like characteristics. The expression profile and protein-protein interaction analysis of c-Met indicated its presence within breast cancer tissues and its associations with other proteins, thereby suggesting its potential as a therapeutic target. Docking analyses revealed that both lignans exhibited the best affinity with c-Met. Given c-Met’s 1% mutation rate, docking was also conducted between enterodiol and the mutant c-Met. Our findings indicate a significant binding affinity between enterodiol and both wild-type and mutant c-Met, suggesting its potential to modulate c-Met signaling pathways. Enterodiol was additionally predicted to exhibit cytotoxic effects against various breast cancer cell lines from the CLC pred webserver. These findings underscore enterodiol as a promising candidate for further investigation in TNBC therapy. Subsequent in vitro and in vivo studies are warranted to validate its therapeutic action.</p>

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Molecular docking and in silico analysis of natural lignans as c-Met inhibitors in triple-negative breast cancer

  • 期刊论文

  • 发表日期：

    2026年3月22日

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  • M. Nakshatra,
  • Vishnu Priya Veeraraghavan,
  • Arul Prakash Francis

摘要

Triple-negative breast cancer (TNBC) represents a subtype characterized by aggressive behavior and limited treatment options. Lignans, a class of natural chemicals found in plants, have been shown to have anticancer properties. In this study, we evaluated the possibility of lignans in targeting cMET, a receptor tyrosine kinase associated with aggressive TNBC. This in-silico study aimed to screen nine lignans to evaluate their drug-likeness, pharmacokinetic behavior, and toxicity profiles, and to identify a potential natural candidate capable of effectively targeting both wild-type and mutant forms of c-Met in TNBC. Among the 9 compounds, enterodiol and (−)-secoisolariciresinol emerged with promising safety profiles and drug-like characteristics. The expression profile and protein-protein interaction analysis of c-Met indicated its presence within breast cancer tissues and its associations with other proteins, thereby suggesting its potential as a therapeutic target. Docking analyses revealed that both lignans exhibited the best affinity with c-Met. Given c-Met’s 1% mutation rate, docking was also conducted between enterodiol and the mutant c-Met. Our findings indicate a significant binding affinity between enterodiol and both wild-type and mutant c-Met, suggesting its potential to modulate c-Met signaling pathways. Enterodiol was additionally predicted to exhibit cytotoxic effects against various breast cancer cell lines from the CLC pred webserver. These findings underscore enterodiol as a promising candidate for further investigation in TNBC therapy. Subsequent in vitro and in vivo studies are warranted to validate its therapeutic action.