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

Md. Ramjan Sheikh, Hasna Heena Mahmud, Md. Saikat Hossen, Disha Saha, Md. Ekhlas Uddin, Md. Fuad Hossain, Md. Kamruzzaman Munshi and Abu Ali Ibn Sina ()
Additional contact information
Md. Ramjan Sheikh: Department of Biochemistry and Molecular Biology, Gono Bishwabidyalay, Dhaka 1344, Bangladesh
Hasna Heena Mahmud: Department of Disaster Science and Climate Resilience, University of Dhaka, Dhaka 1000, Bangladesh
Md. Saikat Hossen: Department of Soil and Environmental Sciences, University of Barishal, Barishal 8254, Bangladesh
Disha Saha: Department of Crop Physiology and Ecology, Hajee Mohammad Danesh Science and Technology University, Dinajpur 5200, Bangladesh
Md. Ekhlas Uddin: Department of Biochemistry and Molecular Biology, Gono Bishwabidyalay, Dhaka 1344, Bangladesh
Md. Fuad Hossain: Department of Biochemistry and Molecular Biology, Gono Bishwabidyalay, Dhaka 1344, Bangladesh
Md. Kamruzzaman Munshi: Institute of Food and Radiation Biology, Bangladesh Atomic Energy Commission, Dhaka 1000, Bangladesh
Abu Ali Ibn Sina: Center for Personalized Nanomedicine, Australian Institute for Bioengineering & Nanotechnology (AIBN), The University of Queensland, Brisbane, QLD 4072, Australia

IJERPH, 2025, vol. 22, issue 3, 1-30

Abstract: 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.

Keywords: PPI; PCI; functional analysis; air pollution (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2025
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1660-4601/22/3/418/pdf (application/pdf)
https://www.mdpi.com/1660-4601/22/3/418/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jijerp:v:22:y:2025:i:3:p:418-:d:1611047

Access Statistics for this article

IJERPH is currently edited by Ms. Jenna Liu

More articles in IJERPH from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().