TY  - JOUR
AU  - Frieg, Benedikt
AU  - Gremer, Lothar
AU  - Heise, Henrike
AU  - Willbold, Dieter
AU  - Gohlke, Holger
TI  - Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
JO  - Chemical communications
VL  - 56
SN  - 1364-548X
CY  - Cambridge
PB  - Soc.
M1  - FZJ-2020-02199
SP  - 7589-7592
PY  - 2020
AB  - Binding modes for the amyloid-β(1–42) fibril fluorescent dyes thioflavin T and Congo red were predicted by molecular dynamics simulations and binding free energy calculations. Both probes bind on the fibril surface to primarily hydrophobic grooves, with their long axis oriented almost parallel to the fibril axis. The computed binding affinities are in agreement with experimental values. The binding modes also explain observables from previous structural studies and, thus, provide a starting point for the systematic search and design of novel molecules, which may improve in vitro diagnostics for Alzheimer's disease.
LB  - PUB:(DE-HGF)16
C6  - pmid:32510059
UR  - <Go to ISI:>//WOS:000547631500008
DO  - DOI:10.1039/D0CC01161D
UR  - https://juser.fz-juelich.de/record/877446
ER  -