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<p>Polyherbal formulations are increasingly investigated for their synergistic antioxidant potential against oxidative stress–related disorders. This study evaluated a polyherbal ethanol extract derived from <i>Abelmoschus esculentus</i> pods and <i>Telfairia occidentalis</i> leaves (AETO-PHF) through integrated in vitro and in silico approaches. GC–MS analysis identified 37 compounds, with dodecanoic acid (16.24%) and 9-octadecenoic acid (Z)-,2,3-dihydroxypropyl ester (16.41%) as predominant constituents. Antioxidant assays revealed potent dose-dependent radical scavenging, with IC₅₀ values of 61.39 ± 0.17&#xa0;µg/mL (DPPH), 11.15 ± 0.15&#xa0;µg/mL (H₂O₂ scavenging), 61.75 ± 0.00&#xa0;µg/mL (FRAP), and 38.97 ± 2.66&#xa0;µg/mL (NO inhibition). These results were statistically comparable (p &gt; 0.05) to ascorbic acid (61.38 ± 0.58, DPPH; 61.71 ± 0.20, FRAP; and 38.94 ± 0.00, NO inhibition µg/mL) and gallic acid (11.30 ± 0.84&#xa0;µg/mL, H₂O₂ scavenging). Molecular docking against cytochrome c peroxidase showed strong interactions of dodecanoic acid (− 5.7&#xa0;kcal/mol) and 9-octadecenoic acid ester (− 6.2&#xa0;kcal/mol), both surpassing the binding affinity of the reference antioxidant ascorbic acid (− 5.5&#xa0;kcal/mol). Molecular dynamics simulations confirmed stable protein–ligand complexes with favorable RMSD, RMSF, and hydrogen-bond interaction profiles. These findings validate the traditional use of <i>A. esculentus</i> and <i>T. occidentalis</i>, demonstrate synergistic antioxidant efficacy of their polyherbal blend, and provide molecular-level insights into their mechanism of action. AETO-PHF represents a promising candidate for nutraceutical and therapeutic applications against oxidative stress-related diseases, meriting further in vivo and clinical studies.</p>

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In vitro and in silico evaluation of synergistic antioxidant potential in a polyherbal formulation from Abelmoschus esculentus and Telfairia occidentalis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月29日

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  • Chinedum Ifeanyi Nwankwo,
  • Ifeanyi Edozie Otuokere,
  • Julian Ibeji Iheanyichukwu,
  • Onuchi Marygem. Mac-kalunta,
  • Comfort Michael Ngwu,
  • Joy Nwachukwu Egbucha,
  • Gbayisemore Bamidele Valentine,
  • Kalu Kalu Igwe,
  • Nwokoma Esomchi Uzoma

摘要

Polyherbal formulations are increasingly investigated for their synergistic antioxidant potential against oxidative stress–related disorders. This study evaluated a polyherbal ethanol extract derived from Abelmoschus esculentus pods and Telfairia occidentalis leaves (AETO-PHF) through integrated in vitro and in silico approaches. GC–MS analysis identified 37 compounds, with dodecanoic acid (16.24%) and 9-octadecenoic acid (Z)-,2,3-dihydroxypropyl ester (16.41%) as predominant constituents. Antioxidant assays revealed potent dose-dependent radical scavenging, with IC₅₀ values of 61.39 ± 0.17 µg/mL (DPPH), 11.15 ± 0.15 µg/mL (H₂O₂ scavenging), 61.75 ± 0.00 µg/mL (FRAP), and 38.97 ± 2.66 µg/mL (NO inhibition). These results were statistically comparable (p > 0.05) to ascorbic acid (61.38 ± 0.58, DPPH; 61.71 ± 0.20, FRAP; and 38.94 ± 0.00, NO inhibition µg/mL) and gallic acid (11.30 ± 0.84 µg/mL, H₂O₂ scavenging). Molecular docking against cytochrome c peroxidase showed strong interactions of dodecanoic acid (− 5.7 kcal/mol) and 9-octadecenoic acid ester (− 6.2 kcal/mol), both surpassing the binding affinity of the reference antioxidant ascorbic acid (− 5.5 kcal/mol). Molecular dynamics simulations confirmed stable protein–ligand complexes with favorable RMSD, RMSF, and hydrogen-bond interaction profiles. These findings validate the traditional use of A. esculentus and T. occidentalis, demonstrate synergistic antioxidant efficacy of their polyherbal blend, and provide molecular-level insights into their mechanism of action. AETO-PHF represents a promising candidate for nutraceutical and therapeutic applications against oxidative stress-related diseases, meriting further in vivo and clinical studies.