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Tick and mite infestations pose significant challenges to animal health, agriculture, and public health worldwide. The search for effective and environmentally friendly acaricidal agents has led researchers to explore natural alternatives. In this study, we investigated the acaricidal potential of the <i>Monotheca buxifolia</i> plant extract against <i>Rhipicephalus microplus</i> ticks and <i>Sarcoptes scabiei</i> mites. Additionally, we employed a computational approach to identify phytochemicals from the extract that could serve as drug candidates against these ectoparasites. The contact bioassay results demonstrated that the <i>M. buxifolia</i> plant extract exhibited significant efficacy against <i>R. microplus</i> and <i>S. scabiei</i>, with higher concentrations outperforming the positive control acaricide permethrin in terms of mite mortality. Time exposure to the extract also showed a positive correlation with better lethal concentration (LC₅₀ and LC₉₀) values. Similarly, the adult immersion test revealed a notable inhibition of tick oviposition via the plant extract, especially at higher concentrations. The two-protein primary structure, secondary structure and stability were predicted using the Expasy’s ProtParam server, SOPMA and SUSUI server, respectively. Using Homology modeling, the 3D structure of the protein was obtained and validated through the ERRAT server, and active sites were determined through the CASTp server. The docking analysis revealed that Alpha-Amyrenyl acetate and alpha-Tocopherol exhibited the highest docking scores for <i>S. scabiei</i> and <i>R. microplus</i> aspartic protease proteins, respectively. These phytochemicals demonstrated strong binding interactions, suggesting their potential as acaricidal drug candidates. In conclusion, the <i>M. buxifolia</i> plant extract displayed significant acaricidal activity against <i>R. microplus</i> and <i>S. scabiei.</i> Moreover, the computational approach identified promising phytochemicals that could serve as potential drug candidates for controlling these ectoparasites.