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Computational Prediction of a Putative Binding Site on Drp1: Implications for Antiparkinsonian Therapy.

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J Chem Inf Model 2014 Jul;

Authors: Hanumanthappa Pradeep, G Krishnamurthy Rajanikant

Parkinson's disease is the second most common neurodegenerative disorder, for which no cure or disease-modifying therapies exist. It is evident that mechanisms impairing mitochondrial dynamics will damage cell signaling pathways, leading to neuronal death that manifests as Parkinson's disease. Dynamin related protein1, a highly conserved profission protein that catalyzes the process of mitochondrial fission, is also associated with the excessive fragmentation of mitochondria, impaired mitochondrial dynamics and cell death. Hence, Dynamin related protein1 has emerged as a key therapeutic target for diseases involving mitochondrial dysfunction. In this work, we employed a relatively novel and integrated computational strategy to identify a cryptic binding site of Dynamin related protein1 and exploited the predicted site in the rational drug designing process. This novel approach yielded three potential inhibitors, and all of them were evaluated for their neuroprotective efficacy in C. elegans model of Parkinson's disease.

PMID: 24977305 [PubMed - as supplied by publisher]

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