Xiaoxuming Decoction Regulates Vascular Function by Modulating G Protein-Coupled Receptors: A Molecular Docking Study

Area of Science:

• Pharmacology and Traditional Chinese Medicine
• Neuroscience and Vascular Biology
• Computational Biology and Network Pharmacology

Background:

• Stroke damages cerebral vasculature, impairing blood flow regulation.
• Traditional Chinese Medicine, like Xiaoxuming decoction (XXMD), is used for stroke treatment in China.
• The precise mechanisms of XXMD's vascular tone regulation and component interactions are not fully understood.

Purpose of the Study:

• To investigate the vasorelaxant effects of XXMD on rat basilar artery rings.
• To elucidate the molecular mechanisms underlying XXMD's cerebrovascular regulatory effects using network pharmacology.
• To identify key herbal components and their interactions with vascular G protein-coupled receptors (GPCRs).

Main Methods:

• In vitro assessment of XXMD-induced relaxation of precontracted rat basilar artery rings.
• Construction and analysis of a XXMD compound-target database (963 compounds).
• Molecular docking simulations to study interactions between XXMD constituents and five vascular GPCRs (5-HT1AR, 5-HT1BR, AT1R, β2-AR, UTR).

Main Results:

• XXMD induced dose-dependent relaxation of rat basilar artery rings.
• Network pharmacology identified Glycyrrhizae Radix et Rhizoma, Ginseng Radix et Rhizoma, and Paeoniae Radix Alba as major contributing herbs.
• Several XXMD compounds, including gallotannin and ginsenoside Rb1, demonstrated multi-target interactions with vascular GPCRs.

Conclusions:

• XXMD exhibits vasorelaxant properties, contributing to cerebrovascular regulation.
• The study provides a molecular basis for XXMD's therapeutic effects in stroke by identifying multi-component and multi-target interactions.
• This research supports the scientific validation of traditional herbal medicine for complex diseases like stroke.