Development of novel dipeptide-like rhodesain inhibitors containing the 3-bromoisoxazoline warhead in a constrained conformation
Articolo
Data di Pubblicazione:
2015
Citazione:
Development of novel dipeptide-like rhodesain inhibitors containing the 3-bromoisoxazoline warhead in a constrained conformation / R. Ettari, A. Pinto, S. Previti, L. Tamborini, I..C. Angelo, V. La Pietra, L. Marinelli, E. Novellino, T. Schirmeister, M. Zappalà, S. Grasso, C. De Micheli, P. Conti. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - 23:21(2015 Nov 01), pp. 7053-7060. [10.1016/j.bmc.2015.09.029]
Abstract:
Novel dipeptide-like rhodesain inhibitors containing the 3-bromoisoxazoline warhead in a constrained conformation were developed; some of them possess K(i) values in the micromolar range. We studied the structure-activity relationship of these derivatives and we performed docking studies, which allowed us to find out the key interactions established by the inhibitors with the target enzyme. Biological results indicate that the nature of the P2 and P3 substituents and their binding to the S2/S3 pockets is strictly interdependent.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
3-Bromo isoxazoline; Dipeptide-like; Inhibitor; Molecular modeling; Rhodesain
Elenco autori:
R. Ettari, A. Pinto, S. Previti, L. Tamborini, I..C. Angelo, V. La Pietra, L. Marinelli, E. Novellino, T. Schirmeister, M. Zappalà, S. Grasso, C. De Micheli, P. Conti
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