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Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations
KTH Royal Inst Technol, Sweden.
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-7285-0483
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-9466-9826
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2018 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 54, no 24, p. 3030-3033Article in journal (Refereed) Published
Abstract [en]

A very stable binding site for the interaction between a pentameric oligothiophene and an amyloid-(1-42) fibril has been identified by means of non-biased molecular dynamics simulations. In this site, the probe is locked in an all-trans conformation with a Coulombic binding energy of 1200 kJ mol(-1) due to the interactions between the anionic carboxyl groups of the probe and the cationic epsilon-amino groups in the lysine side chain. Upon binding, the conformationally restricted probes show a pronounced increase in molecular planarity. This is in line with the observed changes in luminescence properties that serve as the foundation for their use as biomarkers.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2018. Vol. 54, no 24, p. 3030-3033
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-147101DOI: 10.1039/c8cc00105gISI: 000428086500019PubMedID: 29512664OAI: oai:DiVA.org:liu-147101DiVA, id: diva2:1199560
Note

Funding Agencies|European Commission [745906]; SeRC (Swedish e-Science Research Center); Swedish Research Council [621-2014-4646]; strategic research environment ELLIIT

Available from: 2018-04-20 Created: 2018-04-20 Last updated: 2018-04-20

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