Tau Protein Binding Modes in Alzheimer's Disease for Cationic Luminescent Ligands.

ABSTRACT: The bi-thiophene-vinylene-benzothiazole (bTVBT4) ligand developed for Alzheimer's disease (AD)-specific detection of amyloid tau has been studied by a combination of several theoretical methods and experimental spectroscopies. With reference to the cryo-EM tau structure of the tau protofilament ( Nature 2017, 547, 185), a periodic model system of the fibril was created, and the interactions between this fibril and bTVBT4 were studied with nonbiased molecular dynamics simulations. Several binding sites and binding modes were identified and analyzed, and the results for the most prevailing fibril site and ligand modes are presented. A key validation of the simulation work is provided by the favorable comparison of the theoretical and experimental absorption spectra of bTVBT4 in soluti

SUBMITTER: Todarwal Y 

PROVIDER: S-EPMC8558859 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature