ORIGINAL RESEARCH article
Front. Vet. Sci.
Sec. Parasitology
Volume 12 - 2025 | doi: 10.3389/fvets.2025.1620324
Virtual screening, molecular dynamics simulations, and in vitro analysis of sophora flavescens-derived aloperine Against Haemonchus contortus
Provisionally accepted
- 1School of Life Sciences, Ningxia University, Yinchuan, China
- 2Key Lab of Ministry of Education for the Protection and Utilization of Special Biological Resources in Western China, Ningxia University, Yinchuan, China
- 3Department of Pharmacy, Tongliao People's Hospital, Tongliao, Inner Mongolia Autonomous Region, China
- 4Key Laboratory of Veterinary Pharmaceutical Development, Lanzhou Institute of Husbandry and Pharmaceutical Sciences, Chinese Academy of Agricultural Sciences, Ministry of Agriculture, Lanzhou, China
- 5Key Laboratory of Zoonosis Research, Ministry of Education, Institute of Zoonosis, College of Veterinary Medicine, Jilin University, Changchun, China
Select one of your emails
You have multiple emails registered with Frontiers:
Notify me on publication
Please enter your email address:
If you already have an account, please login
You don't have a Frontiers account ? You can register here
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. 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. 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). 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.
Keywords: Haemonchus contortus, Virtual Screening, Aloperine, IVM, HC-Pgp
Received: 29 Apr 2025; Accepted: 03 Jun 2025.
Copyright: © 2025 Li, Ma, Li, Zhai, Fu, Li, Zhou and Liu. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Qianyu Zhou, Key Laboratory of Zoonosis Research, Ministry of Education, Institute of Zoonosis, College of Veterinary Medicine, Jilin University, Changchun, China
Yang Liu, School of Life Sciences, Ningxia University, Yinchuan, China
Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.