Exploring the Molecular Mechanism of Shaoyao Gancao Decoction for Trigeminal Neuralgia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation
Abstract
Background: Shaoyao Gancao Decoction (SGD) has demonstrated a broad spectrum of analgesic effects and has found application in the management of trigeminal neuralgia (TN). Nonetheless, the underlying molecular mechanisms of this therapeutic intervention remain poorly understood. Objective: This study is designed to elucidate the molecular mechanism of SGD in treating TN by employing an integrated approach that combines network pharmacology, molecular docking, and molecular dynamics simulation. Methods: The active ingredients and associated targets within SGD were screened from the TCMSP database. TN-related targets were extracted from GeneCards, OMIM, CTD, and DisGeNET databases. Subsequently, we constructed a comprehensive TN-SGD-herbs-ingredients-targets network by employing Cytoscape software for visualization. A protein-protein interaction (PPI) network was constructed using the STRING database and further analyzed with Cytoscape, from which we identified pivotal hub genes using three distinct Cytoscape plugins. GO and KEGG enrichment analyses were carried out utilizing R software. Then, molecular docking was executed using AutoDock Vina, and docking results were visualized and augmented with molecular dynamics simulations utilizing BIOVIA Discovery Studio software. Finally, in vitro experiments verified the anti-inflammatory effect of SGD on LPS-treated BV2 cells. Results: A total of 103 active ingredients within SGD, 332 targets associated with TN, and 68 potential…
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