Mechanisms of Gegen Decoction Treating Frozen Shoulder Based on Bioinformatics, Network Pharmacology and Molecular Dynamics Simulation

The supplementary document for unpublished paper:Mechanisms of Gegen Decoction Treating Frozen Shoulder Based on Bioinformatics, Network Pharmacology and Molecular Dynamics Simulation.Among them, the MD-Result folder contains all duplicate simulated files, including. tpr format files containing all relevant structures, trajectories, and topology files, as well as the original files that generate all images in the article.The Supplementary Table 1 includes a total of 2,951 differential genes were identified, of which 1,340 genes exhibited upregulation in expression levels, while 1,611 genes showed downregulation.The Supplementary Table 2 includes 989 key modular genes that may contribute to the development of FS through WGCNA.The Supplementary Table 3 includes 114 active compounds from 7 herbs in Gegen Decoction from TCMSP database and TCMIP database.The Supplementary Table 4 includes 114 active compounds from 7 herbs in Gegen Decoction were linked to 954 targets.Supplementary Table 4 includes 51 common target genes obtained by intersecting DEGs, key module genes identified through WGCNA, and the target genes of the active compounds in Gegen Decoction.