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<p>Marburg Virus (MARV), a highly infectious filovirus, poses a significant threat to global health and there is limited treatment available for the virus. Hence, this study investigates the antiviral potential of oxazine derivatives (1C1, 1C2, 1C3, and 1C4) against the virus, utilizing a computational approach that combines Density Functional Theory (DFT), molecular docking, ADMET studies, and spectral studies (UV &amp; NMR). Based on the obtained results, FMO analysis confirmed their optimal electronic configurations for antiviral activity, with favorable HOMO–LUMO gaps. The energy gap for 1C1, 1C2, 1C3, and 1C4 were 5.510, 8.094, 8.387, and 8.140&#xa0;eV, respectively, which indicates a high reactivity and interaction stability. Non-Covalent Interaction (NCI) analysis revealed critical hydrophobic interactions and hydrogen bonding between the compounds and viral targets, emphasizing their potential efficacy as antiviral agents. UV and NMR analyses also validated the compounds’ chemical stability and functional group integrity. ADMET studies showed moderate pharmacokinetic properties but revealed active hepatotoxicity and immunotoxicity risks. Molecular docking analysis revealed that 1C1 and 1C3 possessed the strongest binding affinity and stable interactions with 7TN9 (− 7.9&#xa0;kcal/mol with 2 conventional hydrogens, &amp; − 7.4&#xa0;kcal/mol with 3 conventional hydrogens) and 5JQ3 (− 6.5&#xa0;kcal/mol &amp; − 6.0&#xa0;kcal/mol each with 3 conventional hydrogens). The findings align with previous research on structurally analogous compounds, providing the need for the continued exploration of oxazine derivatives as potential MARV virus treatment. Therefore, the results of this study suggest that oxazine derivatives (IC1, 1C2, 1C3, and 1C4) can serve as promising antiviral agents against MARV virus.</p>

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Investigating the antiviral potential of oxazine derivatives against Marburg virus: a combined DFT, molecular docking, and ADMET study

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • Eban L. Kechi,
  • Ohadoma Chika Selvesta,
  • Lawal B. A S,
  • Innocent E. Emeng,
  • Chiwoke Favour Duru,
  • Mathias O. Ajaba,
  • Destiny E. Charlie

摘要

Marburg Virus (MARV), a highly infectious filovirus, poses a significant threat to global health and there is limited treatment available for the virus. Hence, this study investigates the antiviral potential of oxazine derivatives (1C1, 1C2, 1C3, and 1C4) against the virus, utilizing a computational approach that combines Density Functional Theory (DFT), molecular docking, ADMET studies, and spectral studies (UV & NMR). Based on the obtained results, FMO analysis confirmed their optimal electronic configurations for antiviral activity, with favorable HOMO–LUMO gaps. The energy gap for 1C1, 1C2, 1C3, and 1C4 were 5.510, 8.094, 8.387, and 8.140 eV, respectively, which indicates a high reactivity and interaction stability. Non-Covalent Interaction (NCI) analysis revealed critical hydrophobic interactions and hydrogen bonding between the compounds and viral targets, emphasizing their potential efficacy as antiviral agents. UV and NMR analyses also validated the compounds’ chemical stability and functional group integrity. ADMET studies showed moderate pharmacokinetic properties but revealed active hepatotoxicity and immunotoxicity risks. Molecular docking analysis revealed that 1C1 and 1C3 possessed the strongest binding affinity and stable interactions with 7TN9 (− 7.9 kcal/mol with 2 conventional hydrogens, & − 7.4 kcal/mol with 3 conventional hydrogens) and 5JQ3 (− 6.5 kcal/mol & − 6.0 kcal/mol each with 3 conventional hydrogens). The findings align with previous research on structurally analogous compounds, providing the need for the continued exploration of oxazine derivatives as potential MARV virus treatment. Therefore, the results of this study suggest that oxazine derivatives (IC1, 1C2, 1C3, and 1C4) can serve as promising antiviral agents against MARV virus.