Computer‐Aided Discovery of Trypanosoma brucei RNA ‐Editing Terminal Uridylyl Transferase 2 Inhibitors
Year: 2014
Type: article
Abstract: Human African trypanosomiasis (HAT) is a major health problem in sub-Saharan Africa caused by Trypanosoma brucei infection. Current HAT drugs are difficult to administer and not effective against all parasite species at different stages of the disease which indicates an unmet pharmaceutical need. TbRET2 is an indispensable enzyme for the parasite and is targeted here using a computational approach that combines molecular dynamics simulations and virtual screening. The compounds prioritized are then tested in T. brucei via Alamar blue cell viability assays. This work identified 20 drug-like compounds which are candidates for further testing in the drug discovery process.
Source: Chemical Biology & Drug Design
DOI: 10.1111/cbdd.12302
Authors: Özlem Demir, Mehdi Labaied, Chris Merritt, Ken Stuart, Rommie E. Amaro
Language: English
Subfield: Epidemiology
Field: Medicine
Domain: Health Sciences
Open Access status: green
Awards: MITOCHONDRIAL DNA OF NORMAL AND MUTANT TRYPANOSOMES, G472651681, A Structural Systems Biology Approach to Drug Discovery, Trypanosome Drug Development Consortium, NATIONAL BIOMEDICAL COMPUTATION RESOURCE, Towards a Structural Systems Biology Approach for Anti-Trypanosomal Therapeutics, G8739119931, G876430230, Mitochondrial DNA of Normal and Mutant Trypanosomes, G90944999
OpenAlex ID: W2079188013