Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling
Author:
Affiliation:
1. College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China
2. School of Pharmacy, Lanzhou University, Lanzhou 730000, China
3. Ping An Healthcare Technology, Beijing 100000, China
Funder
National Natural Science Foundation of China
Publisher
American Chemical Society (ACS)
Subject
Cell Biology,Cognitive Neuroscience,Physiology,Biochemistry,General Medicine
Link
https://pubs.acs.org/doi/pdf/10.1021/acschemneuro.1c00726
Reference42 articles.
1. LRRK2 pathobiology in Parkinson's disease
2. LRRK2 Pathways Leading to Neurodegeneration
3. Mutations in LRRK2 Cause Autosomal-Dominant Parkinsonism with Pleomorphic Pathology
4. Defects in trafficking bridge Parkinson's disease pathology and genetics
5. The Parkinson disease causing LRRK2 mutation I2020T is associated with increased kinase activity
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2. Structural insight into G2019S mutated LRRK2 kinase and brain-penetrant type I inhibitor complex: a molecular dynamics approach;Journal of Biomolecular Structure and Dynamics;2023-09-13
3. Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation;ACS Chemical Neuroscience;2023-08-30
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