Potential targets and mechanisms of Yangyin Quyu decoction against pulmonary tuberculosis: A network pharmacology and molecular docking study

This study aims to investigate the potential active ingredients, targets, and signaling pathways of Yangyin Quyu decoction (YYQYD) for the treatment of pulmonary tuberculosis (PTB), utilizing network pharmacology and molecular docking technology. In this study, we constructed an "ingredient-disease" target library utilizing TCMSP, UniProt, GeneCards, OMIM, and SangerBox. We developed a protein interaction network for YYQYD in the treatment of PTB using Cytoscape 3.10.2 software. Additionally, we employed SangerBox and Wei Sheng Xin to conduct Gene Ontology/Kyoto Encyclopedia of Genes and Genomes enrichment analysis and to build the "component-pathway-target" network. Furthermore, we utilized molecular docking technology to visualize the active ingredients of YYQYD alongside the core targets of PTB. In this study, we screened quercetin, γ-aminobutyric acid, luteolin, kaempferol, and formononetin, identifying TP53, STAT3, AKT1, JUN, and ESR1 as the key targets of the decoction. Enrichment analysis of Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathways showed the mechanisms mainly involved multiple signaling pathways (e.g., pathways in cancer, P = 4.90 × 10-29; metabolic pathways, P = 1.15 × 10-5). Furthermore, molecular docking results indicated that the active components exhibited significant binding affinities with the core targets of PTB. Quercetin and kaempferol, both with a binding affinity of -8.5 kcal/mol for STAT3 and ESR1 respectively, demonstrated excellent binding capabilities. Luteolin also showed strong binding to STAT3 with a binding affinity of -8.2 kcal/mol. Formononetin exhibited certain binding capabilities across various targets, while γ-aminobutyric acid displayed moderate binding affinities, suggesting potential synergistic roles within the biological context. This study proposed that the intricate network pharmacological mechanisms underlying the efficacy of YYQYD in the treatment of PTB. This research provides a molecular foundation for the development of novel antimicrobial therapies and proposes a targeted intervention strategy that aligns with the modernization of traditional Chinese medicine.