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

• Published in: Methods in molecular biology (Clifton, N.J.) Vol. 841; p. 209
• Main Authors: Nguyen, Toan B, Wong, Sergio E, Lightstone, Felice C
• Format: Journal Article
• Language: English
• Published: United States 01.01.2012
• Subjects: 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
• ISSN: 1940-6029
• DOI: 10.1007/978-1-61779-520-6_9

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.