A large scale virtual screen of DprE1

Comput Biol Chem. 2013 Dec:47:121-5. doi: 10.1016/j.compbiolchem.2013.08.006. Epub 2013 Aug 30.

Abstract

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.

Keywords: Computational; DprE1; Inhibitors; Kirby–Bauer disc diffusion assay; Tuberculosis; Virtual screen.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Alcohol Oxidoreductases
  • Bacterial Proteins / drug effects*
  • Drug Evaluation, Preclinical*
  • High-Throughput Screening Assays*
  • Mycobacterium tuberculosis / cytology
  • Mycobacterium tuberculosis / drug effects
  • Mycobacterium tuberculosis / enzymology*
  • Oxidoreductases / drug effects*

Substances

  • Bacterial Proteins
  • Oxidoreductases
  • Alcohol Oxidoreductases
  • DprE1 protein, Mycobacterium tuberculosis