Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ<SUB>1-40</SUB> fibrils from computational approaches

doi:10.1063/1.4897695

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ_1-40 fibrils from computational approaches

The present contribution analyzes the binding of ThT and neutral ThT derivatives to a β-sheet model by means of quantum chemical calculations. In addition, we study the properties of four molecules: (2-(2-hydroxyphenyl)benzoxazole (HBX), 2-(2-hydroxyphenyl)benzothiazole (HBT) and their respective iodinated compounds, HBXI and HBTI, in binding to amyloid fibril models and Aβ_1-40fibrils by using a combination of docking, molecular dynamics and quantum mechanics calculations.

Publication:: International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)
Pub Date:: October 2014
DOI:: 10.1063/1.4897695
Bibcode:: 2014AIPC.1618..128A

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Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ1-40 fibrils from computational approaches

Abstract

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ_1-40 fibrils from computational approaches