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

Abstract

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.