Virtual screening, molecular dynamics simulations, and in vitro analysis of Sophora flavescens-derived aloperine against Haemonchus contortus
文献类型： 外文期刊
作者： Li, Anben 1 ; Ma, Yan 1 ; Li, Wenxi 3 ; Zhai, Bintao 4 ; Fu, Nana 1 ; Li, Jun 1 ; Zhou, Qianyu 5 ; Liu, Yang 1 ;
作者机构： 1.Ningxia Univ, Sch Life Sci, Yinchuan, Peoples R China
2.Ningxia Univ, Key Lab Minist Educ Protect & Utilizat Special Bio, Yinchuan, Peoples R China
3.Tongliao Peoples Hosp, Dept Pharm, Tongliao, Peoples R China
4.Chinese Acad Agr Sci, Lanzhou Inst Husb & Pharmaceut Sci, Minist Agr, Key Lab Vet Pharmaceut Dev, Lanzhou, Peoples R China
5.Jilin Univ, Inst Zoonosis, Coll Vet Med, Key Lab Zoonosis Res,Minist Educ, Changchun, Peoples R China
关键词： Haemonchus contortus; virtual screening; aloperine; IVM; HC-Pgp
期刊名称：FRONTIERS IN VETERINARY SCIENCE （ 影响因子：2.9； 五年影响因子：3.3 ）
ISSN：
年卷期： 2025 年 12 卷
页码：
收录情况： SCI
摘要： Introduction: The resistance of Haemonchus contortus to ivermectin (IVM) poses a significant economic threat to the global livestock industry. This necessitates alternative strategies for managing the development of drug resistance in H. contortus. Methods: This study employed molecular docking screening, molecular dynamics simulations, and in vitro experiments to evaluate the effects of bioactive alkaloids from Sophora alopecuroides L. on H. contortus. Results: Molecular docking and dynamics simulations revealed aloperine (ALO)'s strong binding affinity (-6.83 kcal/mol) and stable interaction with HC-Pgp among 13 tested alkaloids. Further evaluation through larval development test (LDT), larval migration inhibition test (LMIT), and scanning electron microscopy revealed that the combined administration of ALO and IVM exerted significantly enhanced inhibitory effects on the development, motility, and morphological integrity of IVM-resistant strains compared to monotherapy groups. Furthermore, the Rhodamine-123 accumulation assay demonstrated that aloperine significantly inhibited HC-Pgp activity (p < 0.05). Discussion: This study provides new perspectives for exploring the natural product ALO as an anthelmintic, HC-Pgp inhibitor, and synergist molecule. Further studies evaluating in vivo safety and pharmacokinetic interactions are required to validate these findings.
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