scholarly journals How Does the Mono-Triazole Derivative Modulate Aβ42 Aggregation and Disrupt a Protofibril Structure: Insights from Molecular Dynamics Simulations

ACS Omega ◽  
2020 ◽  
Vol 5 (25) ◽  
pp. 15606-15619
Author(s):  
Amandeep Kaur ◽  
Anupamjeet Kaur ◽  
Deepti Goyal ◽  
Bhupesh Goyal
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Triazole Derivative ◽  
Dynamics Simulations

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

2020 ◽  
Vol 22 (3) ◽  
pp. 1543-1556 ◽  
Author(s):  
Anupamjeet Kaur ◽  
Suniba Shuaib ◽  
Deepti Goyal ◽  
Bhupesh Goyal
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Triazole Derivative ◽  
Helix Conformation ◽  
Α Helix ◽  
Dynamics Simulations

The molecular dynamics simulations results highlighted that the multi-target-directed ligand 6n stabilizes the native α-helix conformation of the Aβ42 monomer and induces a sizable destabilization in the Aβ42 protofibril structure.

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