Network Pharmacology and Molecular Dynamics Simulations Reveal the Mechanism of Total Alkaloid Components in Anisodus tanguticus (Maxim.) Pascher in Treating Inflammation and Pain.

Abstract This study aimed to elucidate the mechanism that total alkaloids in Anisodus tanguticus (AT)(Maxim.) Pascher played anti‐inflammatory and analgesic effects. In this paper, the anti‐inflammatory effect in the total alkaloids of AT was confirmed via lipopolysaccharide (LPS)‐induced inflammation model in RAW 264.7 cells and the main components of AT were immediately analyzed by UPLC/MS. Disease targets were obtained in GeneCards and DisGeNET. Targets of major compounds were searched in ETCM, TCMSP and other databases. The protein‐protein interaction (PPI) network was constructed using STRING database, and Cytoscape was used for core targets screening. GO and KEGG enrichment analysis were performed using Daivid database. Sailvina was used for molecular docking. Molecular dynamics simulation analysis was performed using the Amber 20 program. The results showed that the main components in AT were anisodamine, atropine, fabiatrin, scopolamine, scopoletin and scopolin, possibly exerting anti‐inflammatory and analgesic effects through pathways such as EGFR tyrosine kinase inhibitor resistance and IL‐17 signaling pathway. Fabiatrin and scopolin could be potential drugs with good anti‐inflammatory and analgesic effects.