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Prediction of ligand effects in platinum-amyloid-β coordination

Turner, Matthew, Deeth, Robert J. and Platts, James Alexis 2017. Prediction of ligand effects in platinum-amyloid-β coordination. Journal of Inorganic Biochemistry 173 , pp. 44-51. 10.1016/j.jinorgbio.2017.05.003

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Ligand field molecular mechanics (LFMM) and semi-empirical Parametric Model 7 (PM7) methods are applied to a series of six PtII-Ligand systems binding to the N-terminal domain of the amyloid-β (Aβ) peptide. Molecular dynamics using a combined LFMM/Assisted Model Building with Energy Refinement (AMBER) approach is used to explore the conformational freedom of the peptide fragment, and identifies favourable platinum binding modes and peptide conformations for each ligand investigated. Platinum coordination is found to depend on the nature of the ligand, providing evidence that binding mode may be controlled by suitable ligand design. Boltzmann populations at 310 K indicate that each Pt-Aβ complex has a small number of thermodynamically accessible states. Ramachandran maps are constructed for the sampled Pt-Aβ conformations and secondary structural analysis of the obtained complex structures is performed and contrasted with the free peptide; coordination of these platinum complexes disrupts existing secondary structure in the Aβ peptide and promotes formation of ligand-specific turn-type secondary structure.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 0162-0134
Date of First Compliant Deposit: 8 May 2017
Date of Acceptance: 1 May 2017
Last Modified: 18 Oct 2019 22:28

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