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.
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DOI: 10.1021/acschemneuro.1c00726
Abstract: Leucine-rich repeat kinase 2 (LRRK2) has been reported in the pathogenesis of Parkinson's disease (PD). G2019S mutant is the most common pathogenic mutation in LRRK2-related PD patients. Inhibition of LRRK2 kinase activity is proposed to… read more here.
Keywords: interaction; hydrogen bond; pharmacophore modeling; lrrk2 ... See more keywords
Structure-Based Virtual Screening and De Novo Design to Identify Submicromolar Inhibitors of G2019S Mutant of Leucine-Rich Repeat Kinase 2
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DOI: 10.3390/ijms232112825
Abstract: Missense mutations of leucine-rich repeat kinase 2 (LRRK2), including the G2019S mutant, are responsible for the pathogenesis of Parkinson’s disease. In this work, structure-based virtual screening of a large chemical library was carried out to… read more here.
Keywords: structure; leucine rich; virtual screening; inhibitor ... See more keywords