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

Sherida L Johnson; Dawoon Jung; Martino Forino; Ya Chen; Arnold Satterthwait; Dmitry V Rozanov; Alex Y Strongin; Maurizio Pellecchia

doi:10.1021/jm050892j

PubMed · 16392787

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

Sherida L Johnson·Dawoon Jung·Martino Forino·Ya Chen·Arnold Satterthwait·Dmitry V Rozanov·Alex Y Strongin·Maurizio Pellecchia

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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.

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Antigens, Bacterial Bacillus anthracis Bacterial Toxins Crystallography, X-Ray Metalloendopeptidases Models, Molecular Molecular Structure Protease Inhibitors Rhodanine Structure-Activity Relationship Journal Article Research Support, N.I.H., Extramural

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Sherida L Johnson, Dawoon Jung, Martino Forino, Ya Chen, Arnold Satterthwait, Dmitry V Rozanov, Alex Y Strongin, Maurizio Pellecchia. 2006-01-12. Anthrax lethal factor protease inhibitors: synthesis, SAR, and structure-based 3D QSAR studies.. https://doi.org/10.1021/jm050892j

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