Modeling the Interactions Between Chemicals and Proteins to Predict the Health Consequences of Air Pollution

The impacts of air pollution on human health have become a major concern, especially with rising greenhouse gas emissions and urban development. This study investigates the molecular mechanisms using the STITCH 4.0 and STRING 9.0 databases to analyze the interaction networks (PCI and PPI) associated with two air pollutants: carbon monoxide and hydrogen sulfide. The functional and pathway analysis related to these pollutants were performed by OmicsBox v.3.0. Additionally, critical proteins and their essential pathways were also identified by the Cytoscape networking tool v.3.10.3. AutoDock vina was employed to hypothetically determine the direct interactions of CO and H 2 S with the proteins that were found by STITCH. This study revealed that CO and H 2 S interacted with the different biological processes related to human health, including erythropoiesis, oxidative stress, energy production, amino acids metabolism, and multiple signaling pathways associated with respiratory, cardiovascular, and neurological functions. Six essential proteins were identified based on their degree of centrality, namely, FECH, HMOX1, ALB, CTH, CBS, and CBSL, which regulate various Reactome and KEGG pathways. Molecular docking analysis revealed that CO exhibited a strong interaction with ADI1, demonstrating a binding affinity of −1.9 kcal/mL. Alternately, the binding energy associated with the H 2 S interaction was notably weak (below −0.9 kcal/mL). This present research highlights the necessity for ongoing investigation into the molecular effects of air pollution to guide public health policies and interventions.