蛋白组学联合动力学模拟解析原儿茶酸治疗呼吸道合胞病毒肺炎机制

doi:10.3976/j.issn.1002-4026.2025112

Abstract

Abstract: This study investigates the pharmacological effects of protocatechuic acid on mice with respiratory syncytial virus (RSV) pneumonia and its potential multi-target mechanisms of action. A BALB/c mouse model of RSV infection was established to observe behavioral changes, assess lung tissue pathology, organ indices, and levels of inflammatory cytokines. Proteomics was employed to identify differential proteins involved in the treatment of RSV pneumonia by protocatechuic acid, followed by gene ontology functional annotation, Kyoto Encyclopedia of Genes and Genomes pathway enrichment, and protein–protein interaction network analysis. Molecular docking and molecular dynamics simulations were conducted to validate the binding stability of protocatechuic acid with core targets. Protocatechuic acid significantly ameliorated RSV-induced weight loss, pulmonary histopathology, and excessive inflammatory cytokine release in mice. A total of 8,357 proteins were identified through proteomics, with 142 proteins differentially expressed and primarily enriched in the interleukin (IL)-17 signaling pathways, retinol metabolism, and the tumor necrosis factor (TNF) signaling pathways. Molecular docking revealed strong binding affinity between protocatechuic acid and key targets such as mitogen-activated protein kinase 8 and insulin-like growth factor 1. Molecular dynamics simulations further indicated robust stability of the complex system. Protocatechuic acid may exert its anti-RSV effects by regulating IL-17- and TNF-related signaling pathways, thereby suppressing excessive inflammatory responses. This mechanism involves synergistic regulation across multiple targets and pathways, providing theoretical support for developing antiviral drugs from active components of traditional Chinese medicine.

Key words: protocatechuic acid, respiratory syncytial virus, proteomics, molecular docking, molecular dynamics simulation

CLC Number:

SUN Xiao Lin, WANG Lin, ZHOU Xin Yi, WANG Cheng, ZHANG Meng Ru, DU Hai Tao, WANG Ping. Analysis on the mechanism of protocatechuic acid against RSV pneumonia via proteomics and molecular dynamics simulation[J].Shandong Science, 0, (): 1-.

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Analysis on the mechanism of protocatechuic acid against RSV pneumonia via proteomics and molecular dynamics simulation

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