Molecular mechanism of QH-BJ drug pair in the treatment of systemic lupus erythematosus based on network pharmacology and molecular docking.

Abstract

To analyze the molecular mechanism of Qinghao-Biejia (QH-BJ) drug pair in the treatment of systemic lupus erythematosus (SLE) based on the method of network pharmacology and molecular docking technology. The components and related targets of QH-BJ drug pair, as well as SLE-related targets, were obtained. Intersection targets of QH-BJ drug pair and SLE were screened to construct the protein-protein interaction network, conduct gene ontology analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis, and establish the component-target-pathway network. The core active components and core targets of QH-BJ drug pair for the treatment of SLE were selected, and molecular docking was carried out between the ligand components and the receptor target proteins. The core active components of QH-BJ drug pair for the treatment of SLE are luteolin, quercetin, and kaempferol; the core targets are PTGS2, HSP90AA1, RELA, MAPK1, MAPK14, AKT1, JUN, TNF, TP53. The ligand components can spontaneously bind to the receptor target proteins. Besides, QH-BJ drug pair is likely to act on PI3K/Akt signal pathway, interleukin-17 signal pathway, and TNF signal pathway in the treatment of SLE. The study indicates that QH-BJ drug pair might play a role in the treatment of SLE through multi-components, multi-targets, and multi-pathways.