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Background <p><i>Passiflora quadrangularis L.</i> is a plant with a rich phytochemical profile that has been reported to exhibit neuroprotective, cardioprotective, and anticancer effects. Its molecular mechanisms and bioactive compounds are, however, not well characterized.</p> Objective <p>The purpose of the study was to determine the phytochemical profile of <i>P. quadrangularis</i> leaves, isolate prominent flavonoids, and determine the anticancer properties of these flavonoids on <i>17β-Hydroxysteroid Dehydrogenase Type 1</i> through in silico methods.</p> Methods <p>Ethanolic extracts were quantitatively screened by phytochemical screening and column chromatography to isolate their compounds. FTIR, NMR, and mass spectrometric analysis were conducted to elucidate the structure. <i>AutoDock Vina</i> was used to perform molecular docking and molecular dynamics with <i>GROMACS</i> to determine the stability of binding.</p> Results <p>Phenolics (305&#xa0;mg/g), flavonoids (296&#xa0;mg/g) were found in high levels. Quercetin and kaempferol are two key compounds that were identified successfully. The outcomes of docking indicated that it had a strong binding affinity to the target 17B-HSD1 (− 9.5&#xa0;kcal/mol) and the presence of a high interaction with HER2, STING, and PARP10 targets. Molecular dynamics simulations showed that there were stable ligand-protein interactions, where there was minimal structural deviation and hydrogen bonding.</p> Conclusion <p>The results show that the flavonoids of <i>P. quadrangularis</i> have promising anticancer properties, with multi-target effects, especially by regulating estrogen metabolism pathways, and can be further used as lead compounds in drug discovery.</p>

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Phytochemical Characterization and in Silico Evaluation of Bioactive Compounds from Passiflora quadrangularis L. Against 17Β-HSD1

  • 期刊论文

  • 发表日期：

    2026年5月14日

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  • Gopika V C,
  • Jayashree V

摘要

Background

Passiflora quadrangularis L. is a plant with a rich phytochemical profile that has been reported to exhibit neuroprotective, cardioprotective, and anticancer effects. Its molecular mechanisms and bioactive compounds are, however, not well characterized.

Objective

The purpose of the study was to determine the phytochemical profile of P. quadrangularis leaves, isolate prominent flavonoids, and determine the anticancer properties of these flavonoids on 17β-Hydroxysteroid Dehydrogenase Type 1 through in silico methods.

Methods

Ethanolic extracts were quantitatively screened by phytochemical screening and column chromatography to isolate their compounds. FTIR, NMR, and mass spectrometric analysis were conducted to elucidate the structure. AutoDock Vina was used to perform molecular docking and molecular dynamics with GROMACS to determine the stability of binding.

Results

Phenolics (305 mg/g), flavonoids (296 mg/g) were found in high levels. Quercetin and kaempferol are two key compounds that were identified successfully. The outcomes of docking indicated that it had a strong binding affinity to the target 17B-HSD1 (− 9.5 kcal/mol) and the presence of a high interaction with HER2, STING, and PARP10 targets. Molecular dynamics simulations showed that there were stable ligand-protein interactions, where there was minimal structural deviation and hydrogen bonding.

Conclusion

The results show that the flavonoids of P. quadrangularis have promising anticancer properties, with multi-target effects, especially by regulating estrogen metabolism pathways, and can be further used as lead compounds in drug discovery.