A large scale virtual screen of DprE1.
Tuberculosis continues to plague the world with the World Health Organization estimating that about one third of the world's population is infected. Due to the emergence of MDR and XDR strains of TB, the need for novel therapeutics has become increasing urgent. Herein we report the results of a virtual screen of 4.1 million compounds against a promising drug target, DrpE1. The virtual compounds were obtained from the Zinc docking site and screened using the molecular docking program, AutoDock Vina. The computational hits have led to the identification of several promising lead compounds.
Department of Chemistry, Merrimack College, 315 Turnpike Street, North Andover, MA 01845, United States.
Claire
C
Wilsey
Jessica
J
Gurka
David
D
Toth
Jimmy
J
Franco
D000429:Alcohol Oxidoreductases; D001426:Bacterial Proteins / Q000187:drug effects*; D004353:Drug Evaluation, Preclinical; D057166:High-Throughput Screening Assays; D009169:Mycobacterium tuberculosis / Q000166:cytology / Q000187:drug effects / Q000201:enzymology*; D010088:Oxidoreductases / Q000187:drug effects*
D001426:Bacterial Proteins; D010088:Oxidoreductases; D000429:Alcohol Oxidoreductases; C583625:DprE1 protein, Mycobacterium tuberculosis
Computational; DprE1; Inhibitors; Kirby–Bauer disc diffusion assay; Tuberculosis; Virtual screen