Unlocking the Antioxidant, Enzyme Inhibitory and Acaricidal Potential of <scp> <i>Azadirachta indica</i> </scp> Phytoconstituents Using In Vitro and In Silico Approaches

The study evaluated the acaricidal potential of bioactive components of <i>Azadirachta indica</i> against scabies mortality using both in vitro and in silico approaches. <i>Sarcoptes scabiei</i> were stimulated with <i>A. indica</i> at four concentrations (25-100 mg/mL) at different intervals. The study assessed the cytotoxic, neuroactive, and detoxification-modulating potential of <i>A. indica</i>, emphasizing their antibacterial, antioxidant, and enzyme-inhibitory potential. LCMS was used for the characterization of phytoconstituents. In silico analysis encompassed target prediction, toxicity assessment, biological activity prediction, protein structure modeling, and gene expression analysis. Molecular docking assesses the binding affinities of bioactive components, and the ExPASy database predicts the physiochemical properties of glutathione transferase. In vitro analysis suggests that <i>A. indica</i> has a dose-dependent effect on <i>S. scabiei</i> at different time intervals. It highlights the extract's multifaceted bioactivity with strong antioxidant activity (IC₅₀ = 3.15 mg/mL) and potent antibacterial effects at higher concentrations. It exhibited mild to moderate hemolytic and significant AChE activity. Furthermore, it also showed GST inhibition, suggesting possible disruption of toxins. The binding affinity of 7-desacetyl-7-benzoylazadiradione showed significant inhibitory interaction with glutathione transferase (-12.324 kcal/mol). This phytoconstituent exhibited a high hyper-geometric <i>p</i> value; the total interactions between transcription factors, kinases, and intermediate proteins are observed. <i>A. indica</i> serves as a natural substitute for managing mite infestations and offering insights into mechanisms by which its phytochemicals show inhibitory effects.