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<p>The sustainable utilization of agricultural residues has become a global priority, addressing both environmental protection and the recovery of high-value natural compounds. Among agro-industrial by-products, olive pomace (OP), the main residue from olive oil production, has gained increasing interest due to its abundance of biologically active molecules with potential health benefits. This study investigates the antiviral potential of olive pomace from the Tunisian Chemlali cultivar against Coxsackievirus B3 (CVB-3). Sequential extraction was performed using hexane, dichloromethane, ethyl acetate, and ethanol. Among the four extracts, only the dichloromethane fraction (DCM) exhibited significant antiviral activity, with a selectivity index (SI) of 17.51, based on a 50% cytotoxic concentration (CC₅₀) of 1993&#xa0;µg/mL and a 50% inhibitory concentration (IC₅₀) of 144&#xa0;µg/mL. Bioactivity-guided fractionation using thin-layer chromatography (TLC), followed by gas chromatography–mass spectrometry (GC–MS), identified 13-docosenamide, a fatty acid amide, as the active antiviral compound. To investigate its plausible mechanism of action, we integrated molecular docking with molecular dynamics simulations to characterize potential viral targets. Molecular docking revealed strong binding of erucamide to the VP1 hydrophobic pocket of CVB3 (Glide XP = -10.519&#xa0;kcal/mol; ΔGbind = –100.49&#xa0;kcal/mol), supported by van der Waals and lipophilic contributions. Molecular dynamics simulations validated the stability of this interaction over 100&#xa0;ns, demonstrating persistent contacts of 13-docosenamide tail with conserved pocket-lining aromatic residues (Y143, Y189, F237), while the amide headgroup formed persistent hydrogen bonds with N191. These findings suggest that erucamide may act as a capsid‑stabilizing antiviral agent, analogous to known VP1 pocket inhibitors. To the best of our knowledge, this is the first report demonstrating the antiviral activity of both Chemlali olive pomace and 13-docosenamide against CVB-3. These findings emphasize the potential of olive processing by-products as a sustainable source of antiviral agents.</p>

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Antiviral activity of olive pomace against coxsackievirus b3: molecular docking, molecular dynamics simulation and in vitro studies

  • 期刊论文

  • 发表日期：

    2026年3月11日

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  • Radhia Bouazizi,
  • Fatma Nouira,
  • Wael Taamalli,
  • Selim Jallouli,
  • Lamjed Bouslama,
  • Leila Abaza

摘要

The sustainable utilization of agricultural residues has become a global priority, addressing both environmental protection and the recovery of high-value natural compounds. Among agro-industrial by-products, olive pomace (OP), the main residue from olive oil production, has gained increasing interest due to its abundance of biologically active molecules with potential health benefits. This study investigates the antiviral potential of olive pomace from the Tunisian Chemlali cultivar against Coxsackievirus B3 (CVB-3). Sequential extraction was performed using hexane, dichloromethane, ethyl acetate, and ethanol. Among the four extracts, only the dichloromethane fraction (DCM) exhibited significant antiviral activity, with a selectivity index (SI) of 17.51, based on a 50% cytotoxic concentration (CC₅₀) of 1993 µg/mL and a 50% inhibitory concentration (IC₅₀) of 144 µg/mL. Bioactivity-guided fractionation using thin-layer chromatography (TLC), followed by gas chromatography–mass spectrometry (GC–MS), identified 13-docosenamide, a fatty acid amide, as the active antiviral compound. To investigate its plausible mechanism of action, we integrated molecular docking with molecular dynamics simulations to characterize potential viral targets. Molecular docking revealed strong binding of erucamide to the VP1 hydrophobic pocket of CVB3 (Glide XP = -10.519 kcal/mol; ΔGbind = –100.49 kcal/mol), supported by van der Waals and lipophilic contributions. Molecular dynamics simulations validated the stability of this interaction over 100 ns, demonstrating persistent contacts of 13-docosenamide tail with conserved pocket-lining aromatic residues (Y143, Y189, F237), while the amide headgroup formed persistent hydrogen bonds with N191. These findings suggest that erucamide may act as a capsid‑stabilizing antiviral agent, analogous to known VP1 pocket inhibitors. To the best of our knowledge, this is the first report demonstrating the antiviral activity of both Chemlali olive pomace and 13-docosenamide against CVB-3. These findings emphasize the potential of olive processing by-products as a sustainable source of antiviral agents.