数字农科院2.0

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;Ma, Yan;Li, Wenxi;Zhai, Bintao;Fu, Nana;Li, Jun;Zhou, Qianyu;Liu, Yang

作者机构：

关键词： Haemonchus contortus;virtual screening;aloperine;IVM;HC-Pgp

期刊名称： FRONTIERS IN VETERINARY SCIENCE

ISSN：

年卷期： 2025 年 12 卷

页码：

收录情况： SCIE（2025版）

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.

分类号：

  • 相关文献

[1]Supplementation of EGF, IGF-1, and Connexin 37 in IVM Medium Significantly Improved the Maturation of Bovine Oocytes and Vitrification of Their IVF Blastocysts. Sha Yang,Yuze Yang,Haisheng Hao,Weihua Du,Yunwei Pang,Shanjiang Zhao,Huiying Zou,Huabin Zhu,Peipei Zhang,Xueming Zhao. 2022

[2]Aloperine Inhibits ASFV via Regulating PRLR/JAK2 Signaling Pathway In Vitro. Renhao Geng,Hongxia Shao,Kun Qian,Hongjun Chen,Aijian Qin. 2024

[3]Construction of a genome-scale metabolic network of the plant pathogen Pectobacterium carotovorum provides new strategies for bactericide discovery. Wang, Cheng,Chang, Ji-Wei,Kong, De-Xin,Chen, Ling-Ling,Wang, Cheng,Deng, Zhi-Luo,Xie, Zhi-Ming,Chu, Xin-Yi,Chang, Ji-Wei,Kong, De-Xin,Zhang, Hong-Yu,Chen, Ling-Ling,Li, Bao-Ju.

[4]Exploring the Molecular Basis for Binding of Inhibitors by Threonyl-tRNA Synthetase from Brucella abortus: A Virtual Screening Study. Li, Ming,Wen, Fang,Zhao, Shengguo,Wang, Pengpeng,Li, Songli,Zhang, Yangdong,Zheng, Nan,Wang, Jiaqi,Li, Ming,Wen, Fang,Zhao, Shengguo,Wang, Pengpeng,Li, Songli,Zhang, Yangdong,Zheng, Nan,Wang, Jiaqi,Zheng, Nan,Wang, Jiaqi. 2016

[5]Population structure of Haemonchus contortus from seven geographical regions in China, determined on the basis of microsatellite markers. Yin, Fangyuan,Gasser, Robin B.,Li, Facai,Yang, Xin,Zhou, Yanqin,Zhao, Junlong,Fang, Rui,Hu, Min,Yin, Fangyuan,Li, Facai,Gasser, Robin B.,Bao, Min,Huang, Weiyi,Zou, Fengcai,Zhao, Guanghui,Wang, Chunren. 2016

[6]Isolation of Arthrobotrys oligospora from soil of the Chinese Northern Tianshan Mountain slope pasture show predatory ability against Haemonchus contortus larvae. Wang, Weisheng,Meng, Qingling,Qiao, Jun,Wang, Junwei,Yang, Lihong,Wang, Guanglei,Chen, Chuangfu,Meng, Qingling,Luo, Jianxun,Zhu, Xingquan. 2014

[7]A Tgf-Beta Type I Receptor-Like M.olecule With A Key F unctional Role In Haemonchus Contortus Development. He, L, Gasser, RB, Korhonen, PK, Di, WD, Li, FF, Zhang, HR, Li, FC, Zhou, YQ, Fang, R, Zhao, JL, Hu, M. 2018

[8]Virtual screening strategy for anti-DPP-IV natural flavonoid derivatives based on machine learning. Lu, Gen,Pan, Fei,Li, Xiaotong,Zhu, Zehui,Zhao, Lei,Wu, Ya,Tian, Wenli,Peng, Wenjun,Liu, Jinling. 2023

[9]Discovery of Azo-Aminopyrimidines as Novel and Potent Chitinase O fChi-h Inhibitors via Structure-Based Virtual Screening and Rational Lead Optimization. Lili Dong,Shengqiang Shen,Xi Jiang,Yaxin Liu,Jingjing Li,Wei Chen,Yizhen Wang,Jiakun Shi,Jiaxin Liu,Shujie Ma,Lihui Zhang,Jingao Dong,Qing Yang. 2022

[10]Antiparasitic Activity of Plants Extract against Gastrointestinal Nematodes and Rhipicephalus microplus. Nawaz M.,Zhou J.,Khalid I.,Shamim A.,Hussain A.,Ahmed Z.,Waqas M.,Ahmed I.,Malik M.I.. 2022

[11]Transcriptomics and Proteomics of Haemonchus contortus in Response to Ivermectin Treatment. Yang Liu,Xiaomin Wang,Xiaoping Luo,Rui Wang,Bintao Zhai,Penglong Wang,Junyan Li,Xiaoye Yang. 2023

[12]Characterization Of Haemonchus Contortus Excretory/Secretory Antigen (Es-15) And Its Modulatory Functions On Goat Immune Cells In Vitro. Ehsan, M, Gadahi, JA, Hasan, MW, Haseeb, M, Ali, H, Yan, RF, Xu, LX, Song, XK, Zhu, XQ, Li, XR. 2020

[13]Transcriptional Profiling Of Innate Immune R.esponses In Sheep Pbmcs I nduced By Haemonchus Contortus Soluble Extracts. Wang, S, Hu, DD, Wang, CY, Tang, XM, Du, MZ, Gu, XL, Suo, JX, Hu, M, Fang, R, Zhu, XQ, Zhang, XC, Du, AF, Suo, X, Liu, XY. 2019

[14]Tropomyosin: An Excretory/Secretory Protein From Haemonchus Contortus Mediates The Immuno-Suppressive Potential Of Goat Peripheral Blood Mononuclear Cells In Vitro. Ehsan, M, Haseeb, M, Hu, RS, Ali, H, Memon, MA, Yan, RF, Xu, LX, Song, XK, Zhu, XQ, Li, XR. 2020

[15]Suppression Of Hyaluronidase Reduces Invasion And Establishment Ofhaemonchus Contortuslarvae In Sheep. Yang, XS, Khan, S, Zhao, XC, Zhang, JY, Nisar, A, Feng, XA. 2020

[16]A Whole Genome Re-Sequencing Based Gwa Analysis Reveals Candidate Genes Associated With Ivermectin Resistance In Haemonchus Contortus. Khan, S, Nisar, A, Yuan, JQ, Luo, XP, Dou, XQ, Liu, F, Zhao, XC, Li, JY, Ahmad, H, Mehmood, SA, Feng, XG. 2020

[17]Microsatellite Analysis Reveals Extensive Gene F.low, And Lack Of P opulation Structure In The Farm Populations Of Haemonchus Contortus In Northern China. Khan, S, Luo, XP, Yuan, CX, Zhao, XC, Nisar, A, Li, JY, Yang, XS, Zhang, JY, Feng, XG. 2019

[18]Identification Of A Novel Methyltransferase-Type 12 Protein From Haemonchus Contortus And Its Effects On Functions Of Goat Pbmcs. Ehsan, M, Gadahi, JA, Liu, TQ, Lu, MM, Wang, YJ, Hasan, MW, Haseeb, M, Yan, RF, Xu, LX, Song, XK, Zhu, XQ, Li, XR. 2020

[19]Discovery of antimicrobial agent targeting tryptophan synthase. Bosken, Yuliana K.,Ai, Rizi,Hilario, Eduardo,Ghosh, Rittik K.,Dunn, Michael F.,Kan, Shih-Hsin,Niks, Dimitri,Zhou, Huanbin,Ma, Wenbo,Mueller, Leonard J.,Fan, Li,Chang, Chia-En A.. 2021

[20]Cotton flower metabolites inhibit SARS-CoV-2 main protease. Zhang, Yufang,Li, Wenkang,Hu, Yiming,Ding, Tianze,Zafa, Mubashar,Jia, Xue,Zhang, Liya,Ren, Maozhi,Li, Fuguang,Wang, Wenjing. 2022

作者其他论文 更多>>