Natural Derivatives of Aloe Vera in Antiviral Drug Discovery: Targeting Monkeypox via Computational Approaches

Abstract

Monkeypox has gained increasing global attention as an important public health issue, posing a high risk to vulnerable groups such as young children and pregnant women. Effective therapeutic agents remain limited. In this study, natural flavonoid compounds derived from Aloe vera were evaluated in silico as potential inhibitors of the monkeypox virus. Twenty-four Aloe vera-derived compounds were assessed for binding affinity to the monkeypox virus protein target, 4QWO. The most promising leads, rutin, theaflavin, and hesperidin, showed favorable binding energies against the target protein, suggesting potential efficacy. Molecular docking analysis elucidated specific interactions between these compounds and the target protein, with particular emphasis on residues like Arg119. Furthermore, comprehensive evaluations including ADMET profiling, adherence to Lipinski's rule, and drug-likeness assessments were conducted to gauge their pharmacological potential. Molecular dynamics simulations provided insights into the stability of selected compounds, revealing minimal conformational changes over time. These results attest to the promise of natural agents, especially derivatives of Aloe vera, in the treatment of monkeypox. There are, however, also notable regional and national regulatory differences with regard to plant-based agents. Further research is therefore required to identify and describe the antiviral properties of various plant species to maximally exploit the plant-based antivirals. Botanists, virologists, and pharmacologists should consult each other and invest in newer technologies by using genomics and high-throughput screening. More research is necessary to create non-toxic safe and long-lasting antiviral medicines from plants.