Keywords
Molecular Dynamics Simulation, Alzheimer’S Disease, Amyloid Peptides, Peptide Inhibitors, Conformational Transition
Abstract
Molecular dynamics simulation and binding free energy calculation methods were used to study the molecular mechanism of the peptide inhibitors klvff, vvia and lpffd in inhibiting the conformational transition of amyloid polypeptide 42 (a¦Â42). The results showed that the three peptide inhibitors can effectively inhibit the second molecule of a¦Â42. The conformational transformation of the hierarchical structure from ¦Á-helix to ¦Â-sheet. In addition, the peptide inhibitor reduces the hydrophobic interaction within the a¦Â42 molecule, reduces the long-distance contact within the peptide molecule, and effectively inhibits the hydrophobic collapse of a¦Â42, thus causing to stabilize its initial conformation. The hydrophobic and electrostatic interactions (including hydrogen bonds) between these inhibitors and a¦Â42 are beneficial to their inhibition of the conformational transition of a¦Â42. In addition, the charged amino acid residues in the inhibitors can enhance their and Electrostatic interactions (including hydrogen bonds) between a¦Â42 and reduce aggregation between inhibitors, thereby greatly enhancing the ability to inhibit the conformational transition of a¦Â42. However, the introduction of proline will destroy the linear structure of the polypeptide, thereby greatly reducing its The interaction force between A¦Â42 and A¦Â42. The results of the above molecular simulations reveal the molecular mechanism of the peptide inhibitors klvff, vvia and lpffd to inhibit the conformational conversion of A¦Â42, which has very important theoretical guidance for the further rational design of efficient short peptide inhibitors of A¦Â.
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Original research done by Dong Xiaoyan, Du Wenjie, Liu Fufeng
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