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Purpose <p><i>Hippobroma longiflora</i> has been traditionally used in herbal medicine and is believed to possess anticancer properties. Nevertheless, its comprehensive metabolite profile has not been thoroughly examined. This study aimed to identify its metabolites profile, discover bioactive compounds and evaluate their potential for lung cancer therapy.</p> Methods <p>An integrative approach was employed, combining metabolomics and bioinformatics using LC-MS/MS analysis, molecular docking, molecular dynamics simulations, and and in vitro cytotoxicity validation through MTT assays.</p> Results <p>A total of 52 metabolites were identified, primarily consisting of alkaloids, terpenes, tannins, and saponins. Network pharmacology analysis revealed 259 lung cancer-related gene targets, including P53, EGFR, BCL-2, and AKT1. The key compounds were lapidin, parfumine, and ugaferin. ADMET predictions indicated favorable pharmacokinetic properties, including good gastrointestinal absorption and blood-brain barrier permeability for parfumine, with no significant predicted toxicity. Molecular dynamics simulations further confirmed the stability of ligand-protein complexes. The MTT assays with the highest activity of 96% ethanolic leaf extract showed the IC₅₀ values of 94.39&#xa0;µg/mL for A549 lung cancer cells and 110.15&#xa0;µg/mL for Vero cells.</p> Conclusion <p>These findings suggest that compounds derived from <i>H. longiflora</i> hold significant promise as candidates for the development of anti-lung cancer therapies, although further validation is required.</p>

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Identification of Active Compounds of Hippobroma Longiflora Extract as Anticancer: Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation

  • 期刊论文

  • 发表日期：

    2026年1月14日

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  • Asril Burhan,
  • Agus Setiyono,
  • Rika Indri Astuti,
  • Abdul Halim Umar,
  • Diah Ratnadewi

摘要

Purpose

Hippobroma longiflora has been traditionally used in herbal medicine and is believed to possess anticancer properties. Nevertheless, its comprehensive metabolite profile has not been thoroughly examined. This study aimed to identify its metabolites profile, discover bioactive compounds and evaluate their potential for lung cancer therapy.

Methods

An integrative approach was employed, combining metabolomics and bioinformatics using LC-MS/MS analysis, molecular docking, molecular dynamics simulations, and and in vitro cytotoxicity validation through MTT assays.

Results

A total of 52 metabolites were identified, primarily consisting of alkaloids, terpenes, tannins, and saponins. Network pharmacology analysis revealed 259 lung cancer-related gene targets, including P53, EGFR, BCL-2, and AKT1. The key compounds were lapidin, parfumine, and ugaferin. ADMET predictions indicated favorable pharmacokinetic properties, including good gastrointestinal absorption and blood-brain barrier permeability for parfumine, with no significant predicted toxicity. Molecular dynamics simulations further confirmed the stability of ligand-protein complexes. The MTT assays with the highest activity of 96% ethanolic leaf extract showed the IC₅₀ values of 94.39 µg/mL for A549 lung cancer cells and 110.15 µg/mL for Vero cells.

Conclusion

These findings suggest that compounds derived from H. longiflora hold significant promise as candidates for the development of anti-lung cancer therapies, although further validation is required.