Novel molecular mechanisms of eosinophil-mediated chronic obstructive pulmonary disease induced by bezo[a]pyrene.

ABSTRACT: This study aimed to explore molecular mechanisms of benzo[a]pyrene (B[a]P) induced eosinophil-associated chronic obstructive pulmonary disease (COPD) via network toxicology and molecular dynamics modeling. Analyze chemical structures using PubChem, integrate STITCH, Swiss Target Prediction and ChEMBL databases to predict potential target molecules; use ADMETlab to assess physicochemical properties and PROTOX to predict toxicity; combine STRING and Cytoscape (based on UniProt data standardization) to screen core disease-related target molecules; conduct Gene Ontology (GO)/Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis, focusing on inflammation and immune regulation pathways; perform molecular docking using AutoDock; visualize key binding sites using PyMOL/Discovery Studi

SUBMITTER: Wang X 

PROVIDER: S-EPMC12589302 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature