Virtual screening of natural products as potential inhibitors of triosephosphate isomerase of Rhipicephalus microplus
Year: 2024
Type: article
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.
Source: Revista Eletrônica Acervo Saúde
Institution: University of Edinburgh
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4405614390