Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).

Academic Article

Abstract

  • Virtual screening was employed to identify new drug-like inhibitors of NAD synthetase (NADs) as antibacterial agents. Four databases of commercially available compounds were docked against three subsites of the NADs active site using FlexX in conjunction with CScore. Over 200 commercial compounds were purchased and evaluated in enzyme inhibition and antibacterial assays. 18 compounds inhibited NADs at or below 100 microM (7.6% hit rate), and two were selected for future SAR studies.
  • Keywords

  • Amide Synthases, Anti-Bacterial Agents, Computer Simulation, Databases, Factual, Enzyme Inhibitors, Software
  • Digital Object Identifier (doi)

    Author List

  • Moro WB; Yang Z; Kane TA; Brouillette CG; Brouillette WJ
  • Start Page

  • 2001
  • End Page

  • 2005
  • Volume

  • 19
  • Issue

  • 7