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Environmental Pollutants and Protein Destabilization in Lung Cancer: Anticancer Drug Strategies for Structural
Reza Rasoolzadeh1, Homa Faraji2,3, Leonardo Baptista4
1Department of Inorganic Chemistry, Institute of Chemistry, Fluminense Federal University, Niterói, Rio de Janeiro 24020-141, Brazil.
ACS Omega
|January 26, 2026
Summary
Environmental pollutants like aminoantipyrine (AAP) destabilize lung cancer biomarkers pro-gastrin-releasing peptide (Pro-GRP) and superoxide dismutase (SOD). Anticancer drugs Paclitaxel and Sotorasib show potential in stabilizing these proteins against pollutant effects.
Area of Science:
- Computational biophysics
- Environmental toxicology
- Molecular pharmacology
Background:
- Environmental pollutants bisphenol A (BPA) and aminoantipyrine (AAP) are linked to lung cancer progression.
- These pollutants can alter protein structures, potentially affecting anticancer drug efficacy.
- Pro-gastrin-releasing peptide (Pro-GRP) and superoxide dismutase (SOD) are key lung cancer biomarkers impacted by pollutants.
Purpose of the Study:
- To investigate the molecular mechanisms of BPA and AAP on Pro-GRP and SOD structural dynamics.
- To assess the stabilizing effects of Paclitaxel and Sotorasib against pollutant-induced protein instability.
- To explore the interplay between environmental pollutants, anticancer drugs, and protein targets in lung cancer.
Main Methods:
- Molecular dynamics (MD) simulations
- Molecular docking
- Binding free energy calculations (MM/PBSA)
- Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) analyses
Main Results:
- Aminoantipyrine (AAP) significantly destabilized both Pro-GRP and SOD structures.
- Bisphenol A (BPA) showed a milder destabilizing effect compared to AAP.
- Paclitaxel and Sotorasib demonstrated protein stabilization by reducing fluctuations and preserving native conformations.
- Anticancer agents were found to modulate pollutant binding at critical residues, potentially mitigating destabilization.
Conclusions:
- Environmental pollutants can disrupt the structure and function of crucial lung cancer biomarkers.
- Anticancer drugs Paclitaxel and Sotorasib may counteract pollutant-induced protein destabilization.
- Computational findings highlight the potential influence of environmental exposures on drug-protein interactions in lung cancer therapy.
- Experimental validation is required to confirm the biological and clinical relevance of these computational predictions.
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