In Silico Affinity Profiling of Neuroactive Polyphenols for Post-Traumatic Calpain Inactivation: A Molecular Docking and Atomistic Simulation Sensitivity Analysis

In Silico Affinity Profiling of Neuroactive Polyphenols for Post-Traumatic Calpain Inactivation: A Molecular Docking and Atomistic Simulation Sensitivity Analysis

Calcium-activated nonlysosomal neutral proteases, calpains, are believed to be early mediators of neuronal damage associated with neuron death and axonal degeneration after traumatic neural injuries. In this study, a library of biologically active small molecular weight calpain inhibitors was used f...

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Bibliographic Details
Main Authors: Pradeep Kumar, Yahya E. Choonara, Viness Pillay
Format: Article
Language:English
Published: MDPI AG 2014-12-01
Series:Molecules
Subjects:
spinal cord injury
calpain
calpain inhibitors
polyphenols
curcumin
quercetin
static lattice atomistic simulations
molecular dynamics
molecular docking
Online Access:http://www.mdpi.com/1420-3049/20/1/135

Internet

http://www.mdpi.com/1420-3049/20/1/135

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