Deciphering the anti-atherosclerotic mechanisms of Danggui-Chuanxiong herb pair: a synergistic approach combining computational prediction and in vivo verification
Abstract
Introduction: Danggui-Chuanxiong is a classic Chinese medicine formulation clinically employed for atherosclerosis (AS) management by modulating lipid metabolism and improving hemodynamic properties.
Materials and methods: Integrated network pharmacology, molecular docking and molecular dynamics simulation approaches were employed to elucidate the material basis and therapeutic mechanisms of DG-CX in AS treatment, and validated by subsequent experiments. The regulatory effects of DG-CX on the c-Abl/YAP signaling pathway were comprehensively assessed through integrated histopathological and molecular analyses.
Results: Network pharmacology analysis identified sterols, stigmasterol, and wallichilide as the principal bioactive constituents of DG-CX. Furthermore, molecular docking validated that VEGFR2 and PTGS2 are the core targets, which are potentially mediated through c-Abl/YAP signaling pathway, consistent with strong binding affinities. Molecular dynamics simulations of the protein-ligand complexes revealed that the PTGS2-FER and VEGFR2-β-sitosterol complexes exhibited stable binding, with favorable hydrogen bonding interactions. Our research results show that DG-CX can reduce the body weight of AS mice, improve lipid metabolism disorders, and upregulate the expression of NO/NOS, AngII/AT1R, and PGI2 (p p p < 0.01), and the expression of the Interα5β1/c-Abl/YAP pathway.
Conclusions: Validation using network pharmacology, molecular docking, molecular dynamics simulation and…
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