The Effect of Puerarin in Alleviating Myocardial Ischemia-reperfusion Injury in Rats Based on Molecular Docking and Molecular Dynamics Simulation
10.3870/j.issn.1672-0741.23.10.006
- VernacularTitle:基于分子对接和分子动态模拟探讨葛根素缓解大鼠心肌缺血再灌注损伤的作用机制
- Author:
Chunyan ZHANG
1
;
Xiaolu CAO
;
Song LIU
Author Information
1. 武汉科技大学医学院制药工艺研究所,职业危害识别与控制湖北省重点实验室,武汉 430065
- Keywords:
molecular docking;
molecular dynamics;
puerarin;
myocardial ischemia-reperfusion;
SIRT1
- From:
Acta Medicinae Universitatis Scientiae et Technologiae Huazhong
2024;53(1):26-32
- CountryChina
- Language:Chinese
-
Abstract:
Objective To investigate the effects of puerarin on myocardial ischemia-reperfusion injury and its mecha-nism.Methods Molecular docking and dynamics simulation were utilized to predict the binding potential of puerarin and SIRT1.A myocardial ischemia-reperfusion model was established in SD rats by ligating the anterior descending branch of the left coronary artery.The protective effect of puerarin on myocardial injury was observed,and the therapeutic effect of puerarin was compared after inhibition of SIRT1 expression.The infarct volume was detected using 2,3,5-triphenyltetrazolium chloride(TTC)staining.The apoptosis rate and SIRT1 expression of cardiomyocytes were detected by using TUNEL combined with im-munofluorescence.Transmission electron microscope was used to observe the myocardial ultrastructure.Western blot was per-formed to detect the expression of ferroptosis-related proteins.Results Molecular docking studies confirmed the formation of stable complexes between puerarin and SIRT1.Puerarin treatment significantly increased myocardial ischemia-reperfusion injury through upregulation of SIRT1,SLC7A11 and GPX4 expression,and downregulation of IREB2 expression in rats.The protec-tive effect of puerarin on myocardium was abolished once SIRT1 protein expression was inhibited.Conclusion Molecular doc-king and molecular dynamics simulation techniques can accurately predict the interaction of puerarin,and the main target SIRT1.Puerarin inhibits ferroptosis by activating SIRT1 pathway,thereby alleviating myocardial ischemia-reperfusion injury.
