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<p>The global challenge presented by the COVID-19 pandemic highlights the pressing need for novel and potent antiviral treatments. The natural bioactive substance pentagalloylglucose is the subject of this investigation since it is a robust inhibitor of the 3CLpro enzyme. Pentagalloylglucose demonstrated an impressive binding affinity (− 10.4 kcal/mol), outperforming 6–6′-Bieckol and manzamine A. Pentagalloylglucose was successfully loaded onto nano-zeolite carriers to get beyond pharmacokinetic restrictions, as shown by SEM, TEM, XRD, and FTIR investigations. Its stability, therapeutic effectiveness, and bioavailability were all markedly improved by this innovative formulation. In vitro experiments showed a considerable increase in antiviral activity compared to the pentagalloylglucose only. Replication inhibition was the primary mode of action, according to mechanistic analyses (45.5%); nevertheless, adsorption and virucidal effects also had an impact on its antiviral profile. Molecular Dynamics (MD) simulations and binding free energy analysis (− 161 kJ/mol) verified the compound’s good stability and strong interaction with 3CLpro. In the final computational methods, nanotechnology, and biological assessments, this multidisciplinary approach highlights the amazing potential of nano-zeolite-loaded pentagalloylglucose as a next-generation antiviral medication against SARS-CoV-2.</p>

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Advanced Investigation of Pentagalloylglucose Nano-Zeolite Formulation as a Potent Inhibitor of SARS-CoV-2 3 CLpro: A Synergistic Integration of Computational Modelling and Experimental Validation

  • 期刊论文

  • 发表日期：

    2025年6月5日

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  • Mahmoud A. Elbas,
  • Mohamed E. Elnosary,
  • Mohamed G. Seadawy,
  • Ahmed A. Hmed,
  • Ehab E. Refaey,
  • Ahmed R. Sofy

摘要

The global challenge presented by the COVID-19 pandemic highlights the pressing need for novel and potent antiviral treatments. The natural bioactive substance pentagalloylglucose is the subject of this investigation since it is a robust inhibitor of the 3CLpro enzyme. Pentagalloylglucose demonstrated an impressive binding affinity (− 10.4 kcal/mol), outperforming 6–6′-Bieckol and manzamine A. Pentagalloylglucose was successfully loaded onto nano-zeolite carriers to get beyond pharmacokinetic restrictions, as shown by SEM, TEM, XRD, and FTIR investigations. Its stability, therapeutic effectiveness, and bioavailability were all markedly improved by this innovative formulation. In vitro experiments showed a considerable increase in antiviral activity compared to the pentagalloylglucose only. Replication inhibition was the primary mode of action, according to mechanistic analyses (45.5%); nevertheless, adsorption and virucidal effects also had an impact on its antiviral profile. Molecular Dynamics (MD) simulations and binding free energy analysis (− 161 kJ/mol) verified the compound’s good stability and strong interaction with 3CLpro. In the final computational methods, nanotechnology, and biological assessments, this multidisciplinary approach highlights the amazing potential of nano-zeolite-loaded pentagalloylglucose as a next-generation antiviral medication against SARS-CoV-2.