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<p>This study investigates the therapeutic potential of five natural compounds from <i>Carica papaya</i> — olean-12-ene, quercetin, apigenin, luteolin and kaempferol — against dengue virus (DENV) using a multi-faceted in silico approach. Quantum chemical analysis using density functional theory (DFT) revealed insights into the electronic properties and stability, with olean-12-ene exhibiting the highest stability (HOMO-LUMO gap: 6.91&#xa0;eV), while luteolin and apigenin showed balanced reactivity profiles suitable for biochemical interactions. ADMET profiling underlined the drug-likeness of these compounds: Quercetin showed good solubility (logS: -2.93) and hydrogen bonding potential, apigenin showed high oral bioavailability (HIA: 93.25%) and olean-12-ene exhibited remarkable permeability (Caco-2: 1.26). Molecular docking simulations against the DENV NS2B-NS3 protease, the NS1 protein and the envelope protein provided further insight into their binding affinities and interaction modes. Toxicity assessments indicated manageable risks, although flavonoids exhibited moderate hepatotoxicity and olean-12-ene showed cardiotoxic/nephrotoxic tendencies, suggesting a need for further optimization. Overall, these results highlight the potential of specific papaya-derived compounds, particularly the flavonoids, as candidates for further experimental validation in the development of anti-DENV therapeutics. This work lays a foundation for future <i>in vitro</i> and<i> in vivo</i> studies to combat DENV infection and associated complications such as thrombocytopenia.</p>

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Pharmacological Evaluation of active compounds in papaya associated with thrombocytopenia inhibition in dengue patients through in silico approaches

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月24日

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  • Md. Anisur Rahman,
  • Guilherme Bastos Alves,
  • Gabriel Vinícius Rolim Silva,
  • Aamal A. Al-Mutairi,
  • Shahina Akter,
  • Endalamaw Yihune,
  • Magdi E. A. Zaki ,
  • Jonas Ivan Nobre Oliveira

摘要

This study investigates the therapeutic potential of five natural compounds from Carica papaya — olean-12-ene, quercetin, apigenin, luteolin and kaempferol — against dengue virus (DENV) using a multi-faceted in silico approach. Quantum chemical analysis using density functional theory (DFT) revealed insights into the electronic properties and stability, with olean-12-ene exhibiting the highest stability (HOMO-LUMO gap: 6.91 eV), while luteolin and apigenin showed balanced reactivity profiles suitable for biochemical interactions. ADMET profiling underlined the drug-likeness of these compounds: Quercetin showed good solubility (logS: -2.93) and hydrogen bonding potential, apigenin showed high oral bioavailability (HIA: 93.25%) and olean-12-ene exhibited remarkable permeability (Caco-2: 1.26). Molecular docking simulations against the DENV NS2B-NS3 protease, the NS1 protein and the envelope protein provided further insight into their binding affinities and interaction modes. Toxicity assessments indicated manageable risks, although flavonoids exhibited moderate hepatotoxicity and olean-12-ene showed cardiotoxic/nephrotoxic tendencies, suggesting a need for further optimization. Overall, these results highlight the potential of specific papaya-derived compounds, particularly the flavonoids, as candidates for further experimental validation in the development of anti-DENV therapeutics. This work lays a foundation for future in vitro and in vivo studies to combat DENV infection and associated complications such as thrombocytopenia.