Design of a New α-1-C-Alkyl-DAB Derivative Acting as a Pharmacological Chaperone for β-Glucocerebrosidase Using Ligand Docking and Molecular Dynamics Simulation
Abstract
:1. Introduction
2. Results
2.1. Docking Results
2.2. Results of MD Calculations
2.3. Fluctuation of Loop 2
2.4. Modeling of a Complex Structure of β-Glucocerebrosidase with Glucosylceramide
2.5. Design of 7-(Tetralin-2-yl)-heptyl-DAB
3. Discussion
4. Materials and Methods
4.1. Docking Analysis
4.2. MD Calculations
4.3. Enzyme Inhibition Assay
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Nakagome, I.; Kato, A.; Yamaotsu, N.; Yoshida, T.; Ozawa, S.-i.; Adachi, I.; Hirono, S. Design of a New α-1-C-Alkyl-DAB Derivative Acting as a Pharmacological Chaperone for β-Glucocerebrosidase Using Ligand Docking and Molecular Dynamics Simulation. Molecules 2018, 23, 2683. https://doi.org/10.3390/molecules23102683
Nakagome I, Kato A, Yamaotsu N, Yoshida T, Ozawa S-i, Adachi I, Hirono S. Design of a New α-1-C-Alkyl-DAB Derivative Acting as a Pharmacological Chaperone for β-Glucocerebrosidase Using Ligand Docking and Molecular Dynamics Simulation. Molecules. 2018; 23(10):2683. https://doi.org/10.3390/molecules23102683
Chicago/Turabian StyleNakagome, Izumi, Atsushi Kato, Noriyuki Yamaotsu, Tomoki Yoshida, Shin-ichiro Ozawa, Isao Adachi, and Shuichi Hirono. 2018. "Design of a New α-1-C-Alkyl-DAB Derivative Acting as a Pharmacological Chaperone for β-Glucocerebrosidase Using Ligand Docking and Molecular Dynamics Simulation" Molecules 23, no. 10: 2683. https://doi.org/10.3390/molecules23102683