Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments.

ABSTRACT: Background: Rising global temperatures have been linked to an increased incidence of heat stress (HS)-induced myocardial damage.

Methods

This study aimed to investigate the therapeutic potential of shikimic acid (SA) on HS-induced myocardial damage using network pharmacology, molecular docking, molecular dynamics (MD) simulations, and in vitro experiments.

Results

Network pharmacology analysis indicated that SA significantly attenuates the inflammatory response to HS by modulating 60 targets, including TNF, IL-6, and STAT3, which are enriched in the PI3K/AKT signaling pathway. Molecular docking and MD simulation analyses demonstrated that SA forms stable complexes with TNF (-6.642 kcal/mol) and IL-6 (-7.261 kcal/mol), with no significant conformational changes over a 100 ns s

SUBMITTER: Gu Y 

PROVIDER: S-EPMC11597562 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature