Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone
| Autor: | Tiina Suuronen, Päivi H. Kiviranta, Sergiy Kyrylenko, Valtteri M. Rinne, Erkki Kuusisto, Maija Lahtela-Kakkonen, Antti Poso, Erik A.A. Wallén, Antero Salminen, Heikki S. Salo, Jukka Leppänen |
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| Rok vydání: | 2008 |
| Předmět: |
Molecular model
Stereochemistry Clinical Biochemistry Glycine Pharmaceutical Science Stereoisomerism Biochemistry Molecular dynamics Structure-Activity Relationship Sirtuin 2 Drug Discovery Structure–activity relationship Molecule Cluster Analysis Sirtuins Computer Simulation Enzyme Inhibitors Molecular Biology Virtual screening Binding Sites Molecular Structure Chemistry Organic Chemistry Tryptamines Models Chemical Docking (molecular) Cinnamates Molecular Medicine Target protein |
| Zdroj: | Bioorganicmedicinal chemistry. 16(17) |
| ISSN: | 1464-3391 |
| Popis: | SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone were studied. This backbone has been developed in our group, and it is derived from a compound originally found by virtual screening. In addition, compounds with a smaller 3-phenylpropenoic acid tryptamide backbone were also included in the study. Binding modes for the new compounds and the previously reported compounds were analyzed with molecular modelling methods. The approach, which included a combination of molecular dynamics, molecular docking and cluster analysis, showed that certain docking poses were favourable despite the conformational variation in the target protein. The N-(3-phenylpropenoyl)-glycine tryptamide backbone is also a good backbone for SIRT2 inhibitors, and the series of compounds includes several potent SIRT2 inhibitors. |
| Databáze: | OpenAIRE |
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