Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ_(42) protein

作     者：Samal Kaumbekova Mehdi Amouei Torkmahalleh Naoya Sakaguchi Masakazu Umezawa Dhawal Shah Samal Kaumbekova;Mehdi Amouei Torkmahalleh;Naoya Sakaguchi;Masakazu Umezawa;Dhawal Shah

作者机构：Department of Chemical and Materials EngineeringSchool of Engineering and Digital SciencesNazarbayev UniversityKabanbay Batyr 53Nur-Sultan010000Kazakhstan Department of Materials Science and TechnologyFaculty of Advanced EngineeringTokyo University of Science6-3-1 NiijukuKatsushikaTokyo 125-8585Japan 

出 版 物：《Frontiers of Environmental Science & Engineering》 (环境科学与工程前沿（英文）)

年 卷 期：2023年第17卷第2期

页      面：9-18页

核心收录：

学科分类：082803[工学-农业生物环境与能源工程] 08[工学] 0828[工学-农业工程] 

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” 

主　　题：Polycyclic aromatic hydrocarbons Nicotine toxicology Aβ_(42)peptide Alzheimer’s disease Molecular dynamics simulations Environmental pollution 

摘      要：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 *** different neurodegenerative disorders,PAHs are known to cause increased risk for Alzheimer’s disease,related to the development of amyloid beta(Aβ)peptide ***,the complex molecular interactions between peptide monomers and organic pollutants remains *** 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 *** the results revealed strong hydrophobic,and hydrogen-bond based interactions between Aβpeptides and these environmental pollutants that resulted in the formation of stable intermolecular *** 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 ***,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.