Article
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.
ACS chemical neuroscience - 2 Mar 2022
Tan Shuoyan, Zhang Qianqian, Wang Jun, Gao Peng, Xie Guotong, Liu Huanxiang, Yao Xiaojun
Abstract excerpt
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 be a new therapeutic approach for PD treatment. Therefore, understanding the molecular basis of the interaction between LRRK2 and its inhibitors will be valuable for the...
Read the complete abstract on PubMedTopics
Share this publication in a Topic to start or enrich a Post.