Exploring the pharmacological mechanisms of Biyan Qingdu Granula in the treatment after nasopharyngeal carcinoma radiotherapy based on UPLC/Q-TOF MS, network pharmacology and molecular docking

Biyan Qingdu Granula (BYQD) is a traditional Chinese medicine (TCM) formula commonly used for post-radiotherapy treatment of nasopharyngeal carcinoma (NPC). Despite its extensive use, the underlying pharmacological mechanisms have yet to be fully elucidated. UPLC/Q-TOF MS was used to comprehensively analyze the chemical composition of BYQD. Additionally, an everted gut sac model, coupled with UPLC/Q-TOF MS, was used to screen and identify the active ingredients. Subsequently, we conducted a network pharmacological analysis to delve into the potential mechanisms of these active ingredients. Molecular docking experiments were also performed to assess the interactions between active ingredients and potential core targets. The findings revealed the identification of 62 identical ingredients upon comparing the sample solution and intestinal absorbed solution of BYQD. We constructed a protein-protein interaction (PPI) network, which led to the identification of five core targets, namely, TP53, STAT3, MAPK1, SRC and AKT1. Through the construction of a drug-active ingredient-intersection target network, we identified Quercetin, Luteolin, Eupatilin, Magnoflorine, Acacetin and other compound as potential active ingredients. Gene Ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis suggested that pathways in cancer, PI3K-Akt signaling pathway, lipid and atherosclerosis, proteoglycans in cancer, and the MAPK signaling pathway might play the key roles in the treatment of NPC after radiotherapy using BYQD. Molecular docking results corroborated strong binding activity between the putative core targets and the corresponding key active ingredients. This study provides a preliminary revelation of the active ingredients and potential pharmacological mechanisms of BYQD in the post-radiotherapy treatment of NPC. These findings establish a vital theoretical basis and serve as a scientific reference for the future investigating the pharmacological mechanisms and clinical application of BYQD.