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<p>At present, the most effective therapeutic approaches for COVID-19 rely on solid dosage forms. In contrast, recent studies have highlighted ionic liquids (ILs) as promising active pharmaceutical agents. This study investigates quinine and three novel quinine-based ILs–1-butylquinine indole-3-butyrate (<b>qi</b>), 1-butylquinine (<i>S</i>)-mandelate (<b>qm</b>), and 1-butylquinine theophyllinate (<b>qt</b>)–as potential inhibitors of the main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Through molecular docking and molecular dynamics (MD) simulations, we demonstrate that the quinine-based ILs <b>qi</b>, <b>qm</b>, and <b>qt</b> exhibit superior binding interactions with Mpro compared to native quinine. Notably, <b>qt</b> shows the strongest binding affinity, as consistently confirmed by both docking and MD analyses. Binding energy calculations using both MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) and MM-PBSA (Molecular Mechanics-Poisson Boltzmann Surface Area) methods confirm these results, highlighting <b>qt</b> as the most promising candidate for Mpro inhibition. Among the various interaction forces, van der Waals interactions contribute most significantly to the binding free energy of the studied complexes. This study presents the first application of ILs as potential inhibitors targeting the Mpro of SARS-CoV-2, offering a promising strategy for the development of IL-based antiviral treatments.</p>

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Evaluation of quinine-based ionic liquids as SARS-CoV-2 main protease inhibitors: insights from molecular dynamics simulations

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Ebtesam Khodayar,
  • Morteza Zare

摘要

At present, the most effective therapeutic approaches for COVID-19 rely on solid dosage forms. In contrast, recent studies have highlighted ionic liquids (ILs) as promising active pharmaceutical agents. This study investigates quinine and three novel quinine-based ILs–1-butylquinine indole-3-butyrate (qi), 1-butylquinine (S)-mandelate (qm), and 1-butylquinine theophyllinate (qt)–as potential inhibitors of the main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Through molecular docking and molecular dynamics (MD) simulations, we demonstrate that the quinine-based ILs qi, qm, and qt exhibit superior binding interactions with Mpro compared to native quinine. Notably, qt shows the strongest binding affinity, as consistently confirmed by both docking and MD analyses. Binding energy calculations using both MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) and MM-PBSA (Molecular Mechanics-Poisson Boltzmann Surface Area) methods confirm these results, highlighting qt as the most promising candidate for Mpro inhibition. Among the various interaction forces, van der Waals interactions contribute most significantly to the binding free energy of the studied complexes. This study presents the first application of ILs as potential inhibitors targeting the Mpro of SARS-CoV-2, offering a promising strategy for the development of IL-based antiviral treatments.