Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ42 protein

Samal Kaumbekova, Mehdi Amouei Torkmahalleh, Naoya Sakaguchi, Masakazu Umezawa, Dhawal Shah

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Recent studies have correlated the chronic impact of ambient environmental pollutants like polycyclic aromatic hydrocarbons (PAHs) with the progression of neurodegenerative disorders, either by using statistical data from various cities, or via tracking biomarkers during in-vivo experiments. Among different neurodegenerative disorders, PAHs are known to cause increased risk for Alzheimer’s disease, related to the development of amyloid beta (Aβ) peptide oligomers. However, the complex molecular interactions between peptide monomers and organic pollutants remains obscured. In this work, we performed an atomistic molecular dynamics study via GROMACS to investigate the structure of Aβ42 peptide monomer in the presence of benzo[a]pyrene, nicotine, and phenanthrene. Interestingly the results revealed strong hydrophobic, and hydrogen-bond based interactions between Aβ peptides and these environmental pollutants that resulted in the formation of stable intermolecular clusters. The strong interactions affected the secondary structure of the Aβ42 peptide in the presence of the organic pollutants, with almost 50 % decrease in the α-helix and 2 %–10 % increase in the β-sheets of the peptide. Overall, the undergoing changes in the secondary structure of the peptide monomer in the presence of the pollutants under the study indicates an enhanced formation of Aβ peptide oligomers, and consequent progression of Alzheimer’s disease. [Figure not available: see fulltext.]

Original languageEnglish
Article number15
JournalFrontiers of Environmental Science and Engineering
Issue number2
Publication statusPublished - Feb 2023


  • Alzheimer’s disease
  • Aβ peptide
  • Environmental pollution
  • Molecular dynamics simulations
  • Nicotine
  • Polycyclic aromatic hydrocarbons
  • toxicology

ASJC Scopus subject areas

  • General Environmental Science


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