Association between air pollution and dry eye: insights from network toxicology and molecular docking analysis

Abstract Background In recent years, air pollution has been increasingly recognized as a contributing factor to the onset of different diseases. This study seeks to investigate the potential link between air pollutants and dry eye (DE), as well as to identify key genes that may play a pivotal role in this relationship. Methods A comprehensive search of multiple online databases was conducted to determine target genes associated with both air pollutants and DE. Protein-protein interaction (PPI) analysis and visualization were performed for the overlapping genes. This was followed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) functional enrichment analyses to elucidate potential mechanisms. Subsequently, molecular docking and molecular dynamics simulation (MDS) analysis were employed to examine interactions between key genes and air pollutants. Results Eight ubiquitous air pollutants (benzene, SO₂, O₃, NO, CO, toluene, formaldehyde, and naphthalene) were chosen for analysis, and a total of 26 intersecting targets associated with DE were identified. Functional enrichment analyses using GO and KEGG pathways indicated that these targets are predominantly involved in biological processes including lipid metabolism, hormone regulation, oxidative stress, and inflammatory responses. This analysis underscored six pivotal genes linked to air pollutants and DE. Molecular docking analysis substantiated potential interactions between air pollutants and these core targets. Futhermore, MDS analysis revealed more stable relationships between MMP-2, EGFR, MMP-9, ESR-1 and air pollutants. Conclusion These findings indicate that TNF, EGFR, MMP-9, ESR-1, ICAM-1, and MMP-2 are integral to the mechanisms through which air pollutants influence DE. This research provides fresh insights about molecular mechanisms linking air pollutants and DE, emphasizing the critical need to enhance public awareness regarding the pervasive issue of air pollution.