Interactions of a multifunctional di-triazole derivative with Alzheimer's Aβ42 monomer and Aβ42 protofibril: a systematic molecular dynamics study

Amyloid aggregation modulators offer a promising treatment strategy for Alzheimer's disease (AD). We have recently reported a novel di-triazole based compound 6n as a multi-target-directed ligand (MTDL) against AD. 6n effectively inhibits Aβ42 aggregation, metal-induced Aβ42 aggregation, reacti...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020, Vol.22 (3), p.1543-1556
Hauptverfasser:	Kaur, Anupamjeet, Shuaib, Suniba, Goyal, Deepti, Goyal, Bhupesh
Format:	Artikel
Sprache:	eng
Schlagworte:	Agglomeration Alzheimer's disease Binding Chains Coils Destabilization Displays Free energy Hydrogen bonds Hydrophobicity Modulators Molecular docking Molecular dynamics Molecular structure Monomers Simulation Structural analysis Structural stability Triazoles
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