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 fro...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 Aβ_(42) peptide monomer in the presence of benzo[a]pyrene,nicotine,and phenanthrene.Interestingly the results revealed strong hydrophobic,and hydrogen-bond based interactions between Aβpeptides and these environmental pollutants that resulted in the formation of stable intermolecular clusters.The strong interactions affected the secondary structure of the Aβ_(42) peptide in the presence of the organic pollutants,with almost 50%decrease in theα-helix and 2%–10%increase in theβ-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 Aβpeptide oligomers,and consequent progression of Alzheimer’s disease.展开更多
基金conducted under the project“OPCRP2022003 Exposure to Cooking Ultrafine Particles and Neurodegenerative Disease:Clinical Exposure Studies and Computer Modeling”“11022021FD2905 Efficient thermal valorization of municipal sewage sludge in fluidized bed systems:Advanced experiments with process modeling”.
文摘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 Aβ_(42) peptide monomer in the presence of benzo[a]pyrene,nicotine,and phenanthrene.Interestingly the results revealed strong hydrophobic,and hydrogen-bond based interactions between Aβpeptides and these environmental pollutants that resulted in the formation of stable intermolecular clusters.The strong interactions affected the secondary structure of the Aβ_(42) peptide in the presence of the organic pollutants,with almost 50%decrease in theα-helix and 2%–10%increase in theβ-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 Aβpeptide oligomers,and consequent progression of Alzheimer’s disease.
