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 mol. field anal.) 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 compounds. Our studies form the basis for the rational design of addinional compounds with improved activity and selectivity.
Anthrax Lethal Factor Protease Inhibitors: synthesis, SAR and Structure-based 3D QSAR studies / S. L., Johnson; D., Jung; Forino, Martino; Y., Chen; A., Satterthwait; D. V., Rozanov; A. Y., Strongin; M., Pellecchia. - In: JOURNAL OF MEDICINAL CHEMISTRY. - ISSN 0022-2623. - STAMPA. - 49:1(2006), pp. 27-30. [10.1021/jm050892j]
Anthrax Lethal Factor Protease Inhibitors: synthesis, SAR and Structure-based 3D QSAR studies
FORINO, MARTINO;
2006
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 mol. field anal.) 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 compounds. Our studies form the basis for the rational design of addinional compounds with improved activity and selectivity.| File | Dimensione | Formato | |
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