Citation: Kang Wenbin, Xia Yun, Wang Jun, Wang Wei. Sulfur Dioxide Promotes the Formation of Amyloid Fibrils through Enhanced Secondary Nucleation: A Molecular Dynamics Study[J]. Acta Chimica Sinica, ;2016, 74(8): 694-702. doi: 10.6023/A16050216 shu

Sulfur Dioxide Promotes the Formation of Amyloid Fibrils through Enhanced Secondary Nucleation: A Molecular Dynamics Study

Kang Wenbin ^a,b,c,*,, ,
Xia Yun ^a,c ,
Wang Jun ^a,c,d,*,, ,
Wang Wei ^a,c,d,*,,

a.
School of Physics, Nanjing University, Nanjing 210093, China
b.
School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China
c.
National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093, China
d.
Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

Corresponding author: Kang Wenbin, wbkang@hbmu.edu.cn Wang Jun, wbkang@hbmu.edu.cn Wang Wei, wangwei@nju.edu.cn
Received Date: 3 May 2016

Fund Project: the National Basic Research Program of China 2013CB834100the National Natural Science Foundation of China 81421091the National Natural Science Foundation of China 11334004the National Natural Science Foundation of China 11174133

Figures(9)

Air pollution is a common phenomenon in developing countries, and pollutants are suggested to be essential reasons to produce various diseases, such as cancers, neuro-degenerative diseases and so on. In present work, the effects of sulfur dioxide on the dissociation of Aβ_17～42peptides from core region of Aβ fibril were studied with umbrella sampling method. It is found that the free energy penalty related to the dissociation processes would decrease for larger concentrations of sulfur dioxide. The detailed interactions between peptides and sulfur dioxide are analyzed based on contact statistics. It is suggested that the destabilization of the Aβ fibril is realized by the binding of sulfur dioxide with the peptide backbone as well as the side chains of charged residues, which results in the decrease of hydrophobic interaction and blockage of the electrostatic interactions between charged residues. Furthermore, the positive contribution of such a marginal destabilization on the growth of fibril is also discussed with a nonlinear master equation, which is consistent with the medical knowledge. Through these computations, we disclose the characteristics of the interactions between air pollutants and protein molecules. We expect that these results could help to assess the effect of air pollutants on human health.
- sulfur dioxide,
- amyloid fibril,
- molecular dynamic simulation,
- dissociation free energy,
- secondary nucleation
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