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<p>Cervical cancer is one of the leading causes of cancer-related morbidity and mortality among women worldwide, particularly in low- and middle-income countries. The limitations of current therapies highlight the need for affordable, plant-derived alternatives. <i>Nyctanthes arbor-tristis</i> (Parijadham), an ethnomedicinal plant widely recognized for its antipyretic, anti-inflammatory, and anticancer properties, remains underexplored for its flower-derived anticancer potential. Methanolic flower extracts of <i>N. arbor-tristis</i> were subjected to GC–MS profiling to identify phytoconstituents. The detected metabolites were docked against cervical cancer–relevant targets, HPV E6 oncoprotein (PDB: 4XR8) and tumor suppressor p53 (PDB: 1TUP). ADMET and drug-likeness analyses were performed to evaluate pharmacokinetic feasibility and safety. GC–MS analysis revealed 34 bioactive constituents, including flavonoids, sterols, terpenoids, and fatty acid esters. Among them, astaxanthin (9.73%), γ-sitosterol (2.38%), and nimbin (2.16%) emerged as the most promising leads. Molecular docking showed astaxanthin as the strongest dual inhibitor (HPV E6: − 9.0&#xa0;kcal/mol; p53: − 8.5&#xa0;kcal/mol), followed by γ-sitosterol (–8.0/–7.5) and nimbin (–8.0/–7.5), and significantly outperforming cisplatin (–4.0/–4.2). Several fatty acid esters, including 9,12-octadecadienoic acid methyl ester and methyl stearate, contributed moderate binding. ADMET predictions indicated high gastrointestinal absorption, favorable drug-likeness, and minimal toxicity for most candidates, although hepatotoxicity risks were noted for astaxanthin and nimbin. This study provides the first integrated GC–MS and in silico evaluation of <i>N. arbor-tristis</i> flowers, identifying astaxanthin, nimbin, and γ-sitosterol as dual modulators of HPV E6 and p53. These findings suggest the potential of <i>N. arbor-tristis</i> as a source of plant-based therapeutics against cervical cancer, warranting further preclinical and clinical investigations.</p>

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GC–MS and in silico analysis reveal astaxanthin, nimbin, and γ-sitosterol from Nyctanthes arbor-tristis flowers as dual modulators of HPV E6 and p53 in cervical cancer

  • 期刊论文

  • 发表日期：

    2025年12月20日

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  • P. S. Sujay,
  • Raju Balaji

摘要

Cervical cancer is one of the leading causes of cancer-related morbidity and mortality among women worldwide, particularly in low- and middle-income countries. The limitations of current therapies highlight the need for affordable, plant-derived alternatives. Nyctanthes arbor-tristis (Parijadham), an ethnomedicinal plant widely recognized for its antipyretic, anti-inflammatory, and anticancer properties, remains underexplored for its flower-derived anticancer potential. Methanolic flower extracts of N. arbor-tristis were subjected to GC–MS profiling to identify phytoconstituents. The detected metabolites were docked against cervical cancer–relevant targets, HPV E6 oncoprotein (PDB: 4XR8) and tumor suppressor p53 (PDB: 1TUP). ADMET and drug-likeness analyses were performed to evaluate pharmacokinetic feasibility and safety. GC–MS analysis revealed 34 bioactive constituents, including flavonoids, sterols, terpenoids, and fatty acid esters. Among them, astaxanthin (9.73%), γ-sitosterol (2.38%), and nimbin (2.16%) emerged as the most promising leads. Molecular docking showed astaxanthin as the strongest dual inhibitor (HPV E6: − 9.0 kcal/mol; p53: − 8.5 kcal/mol), followed by γ-sitosterol (–8.0/–7.5) and nimbin (–8.0/–7.5), and significantly outperforming cisplatin (–4.0/–4.2). Several fatty acid esters, including 9,12-octadecadienoic acid methyl ester and methyl stearate, contributed moderate binding. ADMET predictions indicated high gastrointestinal absorption, favorable drug-likeness, and minimal toxicity for most candidates, although hepatotoxicity risks were noted for astaxanthin and nimbin. This study provides the first integrated GC–MS and in silico evaluation of N. arbor-tristis flowers, identifying astaxanthin, nimbin, and γ-sitosterol as dual modulators of HPV E6 and p53. These findings suggest the potential of N. arbor-tristis as a source of plant-based therapeutics against cervical cancer, warranting further preclinical and clinical investigations.