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Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments
Gu, Y.; Zhang, J.; Zheng, M.; Qin, Y.; Zheng, H.; Hu, Y.; Xin, J. Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments. Preprints2024, 2024081263. https://doi.org/10.20944/preprints202408.1263.v1
APA Style
Gu, Y., Zhang, J., Zheng, M., Qin, Y., Zheng, H., Hu, Y., & Xin, J. (2024). Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments. Preprints. https://doi.org/10.20944/preprints202408.1263.v1
Chicago/Turabian Style
Gu, Y., Yanchun Hu and Jialiang Xin. 2024 "Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments" Preprints. https://doi.org/10.20944/preprints202408.1263.v1
Abstract
The elderly population is particularly susceptible to myocardial damage caused by heat stress (HS). With the continuous increase in global temperatures, this poses an undeniable challenge to human health. This study aimed to investigate the therapeutic effect of Shikimic Acid (SA) in treating HS-induced myocardial damage through network pharmacology, molecular docking, molecular dynamics (MD) simulations, and in vitro experiments. Network pharmacology analysis revealed that SA alleviates the inflammatory response in the heart muscle associated with HS by targeting 60 disease-related targets, such as TP53, TNF, and IL-6. The tumor proteoglycan, the PI3K-Akt signaling pathway, and hepatitis B were identified as the primary therapeutic pathways. Molecular docking and MD simulation results confirmed that SA can stably bind to both TNF (-6.642 kcal/mol) and IL-6 (-7.261 kcal/mol), and the complexes of Shikimic Acid-IL-6 and Shikimic Acid-TNF did not undergo significant changes within 100 ns. In addition, the in vitro experiment showed that 250 μM SA significantly increased the survival rate of HL-1 cells exposed to 43°C for 2 h by 71.1% and promoted the proliferation of HL-1 cells by 30.7%. Overall, these findings provide substantial evidence for the therapeutic potential of SA in HS-induced myocardial damage.
Medicine and Pharmacology, Cardiac and Cardiovascular Systems
Copyright:
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