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<p>The COVID-19 pandemic, driven by SARS-CoV-2, has highlighted the urgent need for novel antiviral strategies. Current antiviral agents often fail to selectively inhibit viral replication, particularly the main protease (3CLpro), a critical enzyme in viral maturation. This study employed computational screening of over 224 natural compounds to identify effective SARS-CoV-2 inhibitors. Amentoflavone emerged as the lead candidate, exhibiting a strong binding affinity to 3CLpro (− 10.7 kcal/mol). However, its clinical application is limited by poor solubility and low bioavailability. To address these limitations, amentoflavone was encapsulated in nano-zeolite, enhancing its stability and therapeutic potential. The nanoformulation was characterized using TEM, SEM, XRD, FTIR, DLS, and PDI analyses. In vitro assays demonstrated improved antiviral activity, with a selectivity index (SI) of 90.5, a CC₅₀ of 441.1 µg/mL, and an IC₅₀ of 4.872 µg/mL. Mechanistic studies showed 63.6% inhibition of viral attachment, 36.4% inhibition of replication, and a 50% virucidal effect. Overall, nano-zeolite-encapsulated amentoflavone outperformed its free form, offering a multi-targeted strategy against SARS-CoV-2. This study highlights the promise of combining in silico techniques with nanotechnology to accelerate antiviral drug development. Further preclinical and clinical investigations are warranted to validate these findings and advance them toward therapeutic application.</p>

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Nano-Zeolite-Encapsulated Amentoflavone: A Computationally Designed and Experimentally Validated Anti-SARS-CoV-2 Therapeutic

  • 期刊论文

  • 发表日期：

    2025年5月27日

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

摘要

The COVID-19 pandemic, driven by SARS-CoV-2, has highlighted the urgent need for novel antiviral strategies. Current antiviral agents often fail to selectively inhibit viral replication, particularly the main protease (3CLpro), a critical enzyme in viral maturation. This study employed computational screening of over 224 natural compounds to identify effective SARS-CoV-2 inhibitors. Amentoflavone emerged as the lead candidate, exhibiting a strong binding affinity to 3CLpro (− 10.7 kcal/mol). However, its clinical application is limited by poor solubility and low bioavailability. To address these limitations, amentoflavone was encapsulated in nano-zeolite, enhancing its stability and therapeutic potential. The nanoformulation was characterized using TEM, SEM, XRD, FTIR, DLS, and PDI analyses. In vitro assays demonstrated improved antiviral activity, with a selectivity index (SI) of 90.5, a CC₅₀ of 441.1 µg/mL, and an IC₅₀ of 4.872 µg/mL. Mechanistic studies showed 63.6% inhibition of viral attachment, 36.4% inhibition of replication, and a 50% virucidal effect. Overall, nano-zeolite-encapsulated amentoflavone outperformed its free form, offering a multi-targeted strategy against SARS-CoV-2. This study highlights the promise of combining in silico techniques with nanotechnology to accelerate antiviral drug development. Further preclinical and clinical investigations are warranted to validate these findings and advance them toward therapeutic application.