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Aggregation of amyloid-beta (A-beta) peptides into prefibrillar toxic oligomers is responsible for the Alzheimer's disease which is one of the most commonly known forms of neurodegenerative diseases. It has been reported that the low molecular weight A-beta(1-42) trimer and its higher order oligomers are responsible for the cytotoxicity in the neuronal cells leading to their death. Various experimental studies have shown that boron nitride nanotubes (BNNTs) are noncytotoxic for health, environment and biocompatible in living cells and can be used as delivery vehicles for brain anticancer drugs. Here we investigate the effects of BNNT on the secondary structure of A-beta(1-42) in amyloid oligomerization process. We have performed long atomistic molecular dynamics simulations of 4.0 microsecond in total to study the structural stability of A-beta(1-42) trimer both in presence and absence of BNNT in explicit solvent. It is found that in the absence of BNNT, A-beta(1-42) trimer aggregates leading to alpha-helix to beta-sheet transition. Whereas, BNNT provides structural stability to the peptides by keeping them separated and preserving the initial monomeric helical conformation of the A-beta(1-42) trimer. It is found through free energy decomposition analysis that the key residues (Lys28, Ile31, Ile32, Leu34, Val40 and, Ile41) from the C-terminal which are more responsible for beta-sheet fibril formation, bind with the BNNT surface and block their structural conversion. Due to the presence of polar B-N bonds, BNNT is less hydrophobic as compared to the carbonaceous nanomaterials where large hydrophobicity of these carbonaceous nanomaterials mostly destabilizes the secondary structure of peptides. The current study reveals that the less hydrophobicity of BNNT provides stability of the initial secondary structure of the A-beta(1-42) trimer and hinder their aggregation. Hence, the secondary structure stabilization in presence of BNNT provides new possibilities for the design of different nanoparticles as therapeutic agents for different types of amyloidogenesis by tuning their hydrophobicity.
This article was published in the following journal.
Name: The journal of physical chemistry. B
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