Anthrax lethal factor protease inhibitors: Synthesis, SAR, and structure-based 3D QSAR studies

Sherida L. Johnson, Dawoon Jung, Martino Forino, Ya Chen, Arnold Satterthwait, Dmitri Rozanov, Alex Y. Strongin, Maurizio Pellecchia

Research output: Contribution to journalArticle

54 Citations (Scopus)

Abstract

We have recently identified a series of compounds that efficiently inhibit anthrax lethal factor (LF) metallo-protease. Here we present further structure-activity relationship and CoMFA (comparative molecular field analysis) studies on newly derived inhibitors. The obtained 3D QSAR model was subsequently compared with the X-ray structure of the complex between LF and a representative compound. Our studies form the basis for the rational design of additional compounds with improved activity and selectivity.

Original languageEnglish (US)
Pages (from-to)27-30
Number of pages4
JournalJournal of Medicinal Chemistry
Volume49
Issue number1
DOIs
StatePublished - Jan 12 2006
Externally publishedYes

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Quantitative Structure-Activity Relationship
Structure-Activity Relationship
Protease Inhibitors
Peptide Hydrolases
X-Rays
X rays
anthrax toxin

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Anthrax lethal factor protease inhibitors : Synthesis, SAR, and structure-based 3D QSAR studies. / Johnson, Sherida L.; Jung, Dawoon; Forino, Martino; Chen, Ya; Satterthwait, Arnold; Rozanov, Dmitri; Strongin, Alex Y.; Pellecchia, Maurizio.

In: Journal of Medicinal Chemistry, Vol. 49, No. 1, 12.01.2006, p. 27-30.

Research output: Contribution to journalArticle

Johnson, SL, Jung, D, Forino, M, Chen, Y, Satterthwait, A, Rozanov, D, Strongin, AY & Pellecchia, M 2006, 'Anthrax lethal factor protease inhibitors: Synthesis, SAR, and structure-based 3D QSAR studies', Journal of Medicinal Chemistry, vol. 49, no. 1, pp. 27-30. https://doi.org/10.1021/jm050892j
Johnson, Sherida L. ; Jung, Dawoon ; Forino, Martino ; Chen, Ya ; Satterthwait, Arnold ; Rozanov, Dmitri ; Strongin, Alex Y. ; Pellecchia, Maurizio. / Anthrax lethal factor protease inhibitors : Synthesis, SAR, and structure-based 3D QSAR studies. In: Journal of Medicinal Chemistry. 2006 ; Vol. 49, No. 1. pp. 27-30.
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