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基于分子对接探究丹参酮IIA通过TLR4/MyD88/NF-κB通路抑制NLRP3炎症小体抗脑缺血再灌注损伤的作用机制. (2025). 环球医学研究, 2(3), 26-32. https://doi.org/10.62836/medicine.v2i3.839
Copyright (c) 2025 邱添
This work is licensed under a Creative Commons Attribution 4.0 International License.
基于分子对接探究丹参酮IIA通过TLR4/MyD88/NF-κB通路抑制NLRP3炎症小体抗脑缺血再灌注损伤的作用机制
邱添
浙江中医药大学，浙江杭州
摘要：本研究利用分子对接技术探讨丹参酮IIA通过TLR4/MyD88/NF-κB抑制NLRP3炎症小体抗脑缺血再灌注损伤中的作用机制。本研究从TCMSP、PubChem数据库获取丹参酮IIA的活性成分及其三维结构数据，从RCSB数据库中收集TLR4、MyD88、TAK1-TAB、IKK和NF-κB等关键蛋白的结构信息，并利用Sybyl-x、SwissDock及AutoDock Vina软件对丹参酮IIA与上述蛋白进行分子对接，并对其结合能进行评估。结果显示，丹参酮IIA与TLR4、IKK、NF-κB的最低结合能分别为-7.206kcal/mol、-6.662kcal/mol 和-6.630kcal/mol。提示TLR4可能为通路的主要作用靶点。同时，对NF-κB的抑制作用亦较为显著，有助于减弱炎症级联反应。丹参酮通过与TLR4、MyD88及NF-κB等关键信号通路蛋白的相互作用，抑制NLRP3炎症小体的激活，从而降低IL-1β、IL-18和TNF-α等促炎因子的释放，有效缓解脑缺血再灌注引起的炎症反应及细胞损伤。研究结果为揭示丹参酮IIA抗炎及神经保护作用提供了分子基础，并为临床探索脑缺血再灌注损伤的治疗新策略提供理论支持。
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[3] Zheng WX, He WQ, Zhang QR, et al. Baicalin Inhibits NLR 3 Inflammasome Activity Via the AM K Signaling Pathway to Alleviate Cerebral Ischemia-Reperfusion Injury. Inflammation. 2021 Oct;44(5):2091-2105.
[4] Luo J, Cai Y, Wei D, et al. Formononetin alleviates cerebral ischemia-reperfusion injury in rats by targeting the PARP- 1/PARG/Iduna signaling pathway. Brain Res. 2024 Apr 15;1829:148845.
[5] 程豪格, 贺晨菲, 冉春龙, 等. 中药调控NLRP3 炎症小体干预脑缺血再灌注损伤的研究进展[J]. 中国药房, 2025, 36(02):245-250.
[6] 秦文秀,许军峰,杨婷,等.丹参酮ⅡA治疗缺血性脑卒中后神经损伤的信号通路研究进展[J].中国临床药理学与治疗学, 2023, 28(06):705-713.
[7] 侯道荣,刘振,崔斯童,等.丹参酮II-A通过调控TLR4/IκBα/ NFκB信号通路抑制LPS诱导的细胞炎症[J].中国药理学通报, 2021, 37(02):210-214.
[8] Wang J, Zhang Y, Feng X, et al. Tanshinone IIA alleviates atherosclerosis in LDLR-/- mice by regulating efferocytosis of macrophages. Front harmacol. 2023 Oct 11;14:1233709.
[9] Fu J, Wu H. Structural Mechanisms of NLR 3 Inflammasome Assembly and Activation. Annu Rev Immunol. 2023 Apr 26;41:301-316.
[10] 鲍璐璐,崔立红.TLR4/MyD88/NF-κB信号通路的研究进展[J].胃肠病学和肝病学杂志, 2019, 28(05):568-572.
[11] 张作良,王家兴,王婉润,等.基于TRL4/NF-κB/NLRP3信号通路介导的细胞焦亡探讨加味少腹逐瘀汤拮抗异位子宫内膜组织纤维化机制[J]. 中国实验方剂学杂志,2025,31(04):19-28.
[12] Chai R, Ye Z, Xue W, et al. Tanshinone IIA inhibits cardiomyocyte pyroptosis through TLR4/NF-κB p65 pathway after acute myocardial infarction. Front Cell Dev Biol. 2023 Sep 12;11:1252942.