Identification of novel anthrax toxin countermeasures using in silico methods

Ting Lan Chiu, Kimberly M. Maize, Elizabeth A. Amin

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Abstract

Anthrax is an acute infectious disease caused by the spore-forming, gram-positive, rod-shaped bacterium Bacillus anthracis . The anthrax toxin lethal factor (LF) is the primary anthrax toxin component responsible for cytotoxicity and host death and has been a heavily researched target for design of postexposure therapeutics in the event of a bioterror attack. Various computer-aided drug design methodologies have proven useful for pinpointing new antianthrax drug scaffolds, optimizing existing leads and probes, and elucidating key mechanisms of action. We present a selection of in silico virtual screening protocols incorporating docking and scoring, shape-based searching, and pharmacophore mapping techniques to identify and prioritize small molecules with potential biological activity against LF. We also recommend screening parameters that have been shown to increase the accuracy and reliability of these computational results.

Original languageEnglish (US)
Title of host publicationIn Silico Models for Drug Discovery
PublisherHumana Press Inc.
Pages177-184
Number of pages8
ISBN (Print)9781627033411
DOIs
StatePublished - 2013

Publication series

NameMethods in Molecular Biology
Volume993
ISSN (Print)1064-3745

Keywords

  • Anthrax
  • Computer-aided drug design
  • Docking and scoring
  • Lethal factor
  • Metalloproteinases
  • Pharmacophore mapping
  • Virtual screening

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    Chiu, T. L., Maize, K. M., & Amin, E. A. (2013). Identification of novel anthrax toxin countermeasures using in silico methods. In In Silico Models for Drug Discovery (pp. 177-184). (Methods in Molecular Biology; Vol. 993). Humana Press Inc.. https://doi.org/10.1007/978-1-62703-342-8_12