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Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-2729-0290
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2013 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 4, no 1, p. 70-77Article in journal (Refereed) Published
Abstract [en]

Motivated by future possibilities to design target molecules for fibrils with diagnostic or therapeutic capability related to amyloidosis diseases, we investigate in this work the dielectric nature of amyloid fibril microenvironments in different binding sites using an optical probe, thioflavin-T (THT), which has been used extensively to stain such fibrils. We study the fibril-environment-induced structural and spectral changes of THT at each binding site and compare the results to the fibril-free situation in aqueous solution. All binding sites are found to show a similar effect with respect to the conformational changes of THT; in the presence of the fibril, its molecular geometry tends to become planarized. However, depending on the dielectric nature of the specific binding site, a red shift, blue shift, or no shift in the absorption spectra of THT is predicted. Interestingly, the experimentally measured red shift in the spectra is seen only when THT binds to one of the core or surface-binding sites. It is found that the dielectric nature of the microenvironment in the fibril is strongly nonhomogeneous.

Place, publisher, year, edition, pages
2013. Vol. 4, no 1, p. 70-77
Keyword [en]
Molecular-Dynamics Simulations, Alzheimers-Disease, Binding, Solvents, Dyes, Betaine
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-118001DOI: 10.1021/jz3018557ISI: 000313142000013Scopus ID: 2-s2.0-84872197635OAI: oai:DiVA.org:kth-118001DiVA, id: diva2:604732
Note

QC 20130212

Available from: 2013-02-12 Created: 2013-02-08 Last updated: 2017-12-06Bibliographically approved

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Natarajan Arul, MuruganÅgren, Hans

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