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Title: Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ{sub 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{sub 1-40}fibrils by using a combination of docking, molecular dynamics and quantum mechanics calculations.
Authors:
; ;  [1] ;  [2]
  1. Departament de Química, Universitat Autònoma de Barcelona, Bellaterra 08193 (Spain)
  2. Medicinal Inorganic Chemistry Group, Department of Chemistry, University of British Columbia, 2036 Main Mall, Vancouver, BC, V6T 1Z1 (Canada)
Publication Date:
OSTI Identifier:
22307919
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS METHOD; MOLECULES; ORGANIC COMPOUNDS; QUANTUM MECHANICS