Structure-Based Virtual Screening of Potential Inhibitors Targeting the Prolyl-tRNA Synthetase (PRS) in Eimeria tenella: Insights from Molecular Docking, ADMET Studies, and Molecular Dynamics Simulations

文献类型： 外文期刊

第一作者： Cai, Haiming

作者： Cai, Haiming;Liao, Shenquan;Li, Juan;Lv, Minna;Lin, Xuhui;Song, Yongle;Chen, Xiangjie;Zhu, Yibin;Zhang, Jianfei;Qi, Nanshan;Sun, Mingfei

作者机构：

关键词： avian coccidiosis; prolyl-tRNA synthetase; Eimeria tenella; docking protocol; molecular dynamics simulations; ADMET

期刊名称：MOLECULES （ 影响因子：4.6； 五年影响因子：5.0 ）

ISSN：

年卷期： 2025 年 30 卷 4 期

页码：

收录情况： SCI

摘要： Avian coccidiosis, caused by protozoan parasites of the genus Eimeria, poses a major threat to the poultry industry worldwide, leading to severe economic losses through reduced growth rates, poor feed efficiency, and increased mortality. Although the conventional management of this disease has relied on anticoccidial drugs, the overwhelming use of these agents has led to the rapid emergence and spread of drug-resistant Eimeria isolates, highlighting the urgent need for novel therapeutic approaches. This study employed computational approaches to identify novel inhibitors targeting Eimeria tenella prolyl-tRNA synthetase (EtPRS). Based on the virtual screening of a library of 3045 natural compounds, 42 high-confidence inhibitors were identified. Three compounds, including Chelidonine, Bicuculline, and Guggulsterone, demonstrated strong and selective binding to EtPRS through stable interactions within the active site. ADMET predictions revealed favorable safety profiles, while molecular dynamic simulations confirmed binding stability. Overall, this research established a solid framework for the development of effective anticoccidial agents targeting PRS, contributing to the advancement of therapeutic strategies for combating parasitic infections in the poultry industry.

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