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

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.

SUBMITTER: Johnson SL

PROVIDER: S-EPMC3164827 | biostudies-literature | 2006 Jan

REPOSITORIES: biostudies-literature

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

Johnson Sherida L SL Jung Dawoon D Forino Martino M Chen Ya Y Satterthwait Arnold A Rozanov Dmitry V DV Strongin Alex Y AY Pellecchia Maurizio M

Journal of medicinal chemistry 20060101 1

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 s ...[more]

PMID: 16392787

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