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Purpose <p>This study aimed to evaluate the antiviral potential of 8-hydroxyergotamine (8-HE) against SARS-CoV-2, with emphasis on its molecular interaction with the 3CL^pro enzyme and the effect of nano-zeolite encapsulation on its physicochemical properties and in vitro antiviral activity.</p> Results <p>Molecular docking and molecular dynamics simulations indicated stable binding of 8-HE within the catalytic pocket of 3CL^pro. The compound exhibited limitations related to aqueous solubility and predicted metabolic instability based on computational assessment. Encapsulation within nano-zeolite improved dispersion characteristics and was associated with enhanced in vitro antiviral activity compared with the free compound. The nano-formulated 8-HE demonstrated inhibitory activity with an IC₅₀ value of 7.7&#xa0;µg/mL and a selectivity index (SI) of 50.5, exceeding that of the non-encapsulated form. Mechanistic assays indicated that viral adsorption inhibition was the dominant mode of action, with additional contributions from replication inhibition and virucidal activity.</p> Conclusion <p>These findings indicate that nano-zeolite encapsulation may enhance the in vitro antiviral performance of 8-HE and support further investigation of nano-based delivery systems for antiviral compound optimization.</p>

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Computational Screening, Nano-Zeolite Formulation, and In Vitro Evaluation of 8-Hydroxyergotamine Against SARS-CoV-2 3CLpro

  • 期刊论文

  • 发表日期：

    2026年6月26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

Purpose

This study aimed to evaluate the antiviral potential of 8-hydroxyergotamine (8-HE) against SARS-CoV-2, with emphasis on its molecular interaction with the 3CL^pro enzyme and the effect of nano-zeolite encapsulation on its physicochemical properties and in vitro antiviral activity.

Results

Molecular docking and molecular dynamics simulations indicated stable binding of 8-HE within the catalytic pocket of 3CL^pro. The compound exhibited limitations related to aqueous solubility and predicted metabolic instability based on computational assessment. Encapsulation within nano-zeolite improved dispersion characteristics and was associated with enhanced in vitro antiviral activity compared with the free compound. The nano-formulated 8-HE demonstrated inhibitory activity with an IC₅₀ value of 7.7 µg/mL and a selectivity index (SI) of 50.5, exceeding that of the non-encapsulated form. Mechanistic assays indicated that viral adsorption inhibition was the dominant mode of action, with additional contributions from replication inhibition and virucidal activity.

Conclusion

These findings indicate that nano-zeolite encapsulation may enhance the in vitro antiviral performance of 8-HE and support further investigation of nano-based delivery systems for antiviral compound optimization.