Leveraging structural information for the discovery of new drugs: computational methods

Methods Mol Biol. 2012:841:209-34. doi: 10.1007/978-1-61779-520-6_9.

Abstract

Escalating problems with drug resistance continue to compromise the effectiveness of commercial antibiotics, necessitating the search for novel classes of antimicrobial agents. To circumvent problems with resistance, a multitarget single-pharmacophore approach has been employed to discover inhibitors that possess balanced activity against multiple target enzymes. In this chapter, we examine the application of computational techniques, in particular, structure-based drug design approaches, to design new dual-targeting antibacterial agents against bacterial topoisomerases.

Publication types

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

MeSH terms

  • Anti-Bacterial Agents / chemistry
  • Anti-Bacterial Agents / pharmacology*
  • Bacteria / drug effects*
  • Bacteria / enzymology
  • Computational Biology / methods*
  • Crystallography, X-Ray
  • DNA Gyrase / chemistry
  • Drug Discovery*
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Microbial Sensitivity Tests
  • Models, Molecular
  • Structure-Activity Relationship
  • Topoisomerase II Inhibitors*

Substances

  • Anti-Bacterial Agents
  • Enzyme Inhibitors
  • Topoisomerase II Inhibitors
  • DNA Gyrase