Assessment of the molecular mechanism in fish using eugenol as anesthesia based on network pharmacology
文献类型： 外文期刊
作者： Zeng, Xiangbing 1 ; Zheng, Xiaoting 1 ; Wu, Jingru 4 ; Dong, Hongbiao 1 ; Zhang, Jiasong 1 ;
作者机构： 1.Chinese Acad Fishery Sci, South China Sea Fisheries Res Inst, Key Lab South China Sea Fishery Resources Exploita, Minist Agr & Rural Affairs, Guangzhou 510300, Peoples R China
2.Ocean Univ China, Key Lab Mariculture, Minist Educ, Qingdao 266003, Peoples R China
3.Key Lab Efficient Utilizat & Proc Marine Fishery R, Lingshui 572426, Peoples R China
4.Xuzhou Med Univ, Jiangsu Prov Key Lab Anesthesiol, Xuzhou 221002, Jiangsu, Peoples R China
关键词： Eugenol; Anesthesia; Fish; Network pharmacology; Molecular docking
期刊名称：FISH PHYSIOLOGY AND BIOCHEMISTRY （ 影响因子：2.5； 五年影响因子：2.7 ）
ISSN： 0920-1742
年卷期： 2024 年
页码：
收录情况： SCI
摘要： Eugenol is a commonly used fish anesthetic, but its mechanism of action is not fully understood. This study employed network pharmacology, molecular docking, and molecular dynamics simulation to explore the anesthetic targets of eugenol in fish. Initially, 63 potential targets for eugenol anesthesia were identified using databases such as SwissTarget, TargetNet, GeneCards, OMIM, and TTD. The DAVID database was utilized to analyze the GO functions and KEGG pathways of these targets, revealing 384 GO enrichment terms and 43 KEGG pathways. These terms involved neuroactive ligand-receptor interaction, calcium signaling pathway, and synaptic transmission. Subsequently, AutodockTools software facilitated molecular docking with targets in the KEGG pathway for "neuroactive ligand-receptor interaction." The results showed that eugenol had a strong affinity with these proteins. Concurrently, molecular dynamics simulations were conducted on the proteins with the top four lowest binding energies (Cnr1, Oprk1, Nr3c1, and Chrm5a) in the presence of eugenol. The eugenol-protein complexes remained stable and equilibrated within the dynamic environment. The results indicated that eugenol-anesthesia might affect membrane receptors, neurotransmitters, and ion signaling. This study elucidates the anesthetic mechanism of eugenol, enriches the primary data on fish anesthesia, and offers new analytical tools for understanding the action mechanisms of fishery drugs.
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