Keywords
Druggability
TIM inhibition
Molecular docking
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Abstract
Objective: In this study, molecular docking of 332 natural products selected from the ZINC15 database was performed on the three-dimensional structure of R. microplus TIM using Molegro Virtual Docker. Methods: The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the best compounds were predicted. After molecular docking, the 20 compounds with the lowest MolDock Score, indicative of the highest predicted affinity to R. microplus TIM, were evaluated. Results: Fifty percent are categorized as alkaloids and aminoglycosides, 20% as dipeptides and terpenoids. Eighty percent comprise anticancer and antimicrobial compounds. Paclitaxel, dirithromycin, toposar, natamycin, and cabazitaxel exhibited the highest affinities for R. microplus TIM, with MolDock scores of -171.258, -168.586, -149.368, -148.880, and -148.810, respectively. Conclusion: Expanding research into TIM inhibition and modifying the studied compounds could thus lead to the discovery of new acaricides. This study's findings enhance our understanding of TIM inhibition in ticks, confirming its druggability as a target for natural compounds and aiding in the development of strategies for improved tick control.
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