Exploring the therapeutic mechanism of the Qing Palace Summer-avoiding Pearl based on network pharmacology and molecular dynamics simulation
Abstract
Heatstroke is a thermal injury disease resulting from excessive water and electrolyte loss, as well as impaired heat dissipation, in hot and humid conditions. Modern medicine typically focuses on physical measures for early heatstroke intervention and prevention, with drug-related research being somewhat limited in scale and scope. In Chinese contexts, heatstroke is often referred to as “Zhongshu”, encompassing symptoms like nausea, vomiting, loss of appetite, emotional fluctuations and agitation, and headaches due to elevated body temperature. Traditional Chinese medicine boasts a long history and extensive literature on treating heatstroke. The Qing Palace Summer-avoiding Pearl, a treasured medicine used by ancient Chinese royalty for “Zhongshu” treatment and prevention, is of particular interest. This study aims to explore a new approach for early heatstroke prevention and intervention using the Qing Palace Summer-avoiding Pearl. We identified the disease types associated with this medicine through disease enrichment analysis and pinpointed the most likely therapeutic targets and effective substances via network pharmacology and molecular docking techniques. Furthermore, we conducted molecular thermodynamic analyses on six target Plant Extracts (PEs) using molecular dynamics simulations, examining parameters such as Root Mean Square Displacement (RMSD), Radius of gyration (Rg), and hydrogen bonds. The results indicated that the complexes exhibited favorable binding performance, which may facilitate further research on the Qing Palace Summer-avoiding Pearl.
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