Fluorescent dyes in the context of DNA‐binding: The case of Thioflavin T |
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Authors: | Alessandro Biancardi Tarita Biver Benedetta Mennucci |
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Institution: | 1. Department of Chemistry, University of Kansas, Lawrence, Kansas, USA;2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy |
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Abstract: | Thioflavin T (ThT) is a dye characterized by a strong fluorescence light‐up on binding to biosubstrates. Although this effect is known to be related to the inhibition of intramolecular torsion on excitation, the binding modes and their role in affecting photoinduced processes are by no means adequately understood. Here, a combined molecular dynamics and quantum chemical modeling is used to study the tuning of the photophysical properties of ThT when moving from solution to DNA binding. The binding mechanism of ThT to B‐DNA was found to be very complex as a result of an uncommon interplay between different binding modes, for example, monomer intercalation and external binding but also groove binding of the dimer. The detailed analysis of the relation between the different binding modes and the structural and electronic properties of ThT can be used to better understand the interaction with other biosubstrates. |
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Keywords: | amyloid fibrils fluorescent dye intercalation minor groove binding Thioflavin T |
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