基于分子动力学模拟探讨碳纳米颗粒对IAPP22-28低聚过程的影响

来源 :第十二届全国计算(机)化学学术会议 | 被引量 : 0次 | 上传用户:hongtu200909
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  Recent advances in nanotechnologies have led to wide use of nanomaterials in biomedical field.However, nanoparticles are found to interfere with protein misfolding and aggregation associated with many human diseases.It is still a controversial issue whether nanoparticles inhibit or promote protein aggregation.In this study, we used molecular dynamics simulations to explore the effects of three kinds of carbon nanomaterials including graphene, carbon nanotube and C60 on the aggregation behavior of islet amyloid polypeptide fragment 22-28 (IAPP22-28).The diverse behaviors of IAPP22-28 peptides on the surfaces of carbon nanomaterials were studied.The results suggest these nanomaterials can prevent β-sheet formation to varying degrees and further affect the aggregation of IAPP22-28.The π-π stacking and hydrophobic interactions are different in the interactions between peptides and different nanoparticles.The subtle differences in the interaction are due to the difference in surface curvature and area.The results demonstrate the adsorption interaction has competitive advantages over the interactions between peptides.Therefore, the fibrillation of IAPP22-28 may be inhibited at its early stage by graphene or SWCNT.Our study can not only enhance the understanding about potential effects of nanomaterials to amyloid formation, but also provide valuable information to develop potential β-sheet formation inhibitors against type Ⅱ diabetes.
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