NDLI: Comparative and pharmacophore model for deacetylase SIRT1

Content Provider	Springer Nature Link
Author	Huhtiniemi, Tero Wittekindt, Carsten Laitinen, Tuomo Leppänen, Jukka Salminen, Antero Poso, Antti Lahtela Kakkonen, Maija
Copyright Year	2006
Abstract	Sirtuins are NAD-dependent histone deacetylases, which cleave the acetyl-group from acetylated proteins, such as histones but also the acetyl groups from several transcription factors, and in this way can change their activities. Of all seven mammalian SirTs, the human sirtuin SirT1 has been the most extensively studied. However, there is no crystal structure or comparative model reported for SirT1. We have therefore built up a three-dimensional comparison model of the SirT1 protein catalytic core (domain area from residues 244 to 498 of the full length SirT1) in order to assist in the investigation of active site–ligand interactions and in the design of novel SirT1 inhibitors. In this study we also propose the binding-mode of recently reported set of indole-based inhibitors in SirT1. The site of interaction and the ligand conformation were predicted by the use of molecular docking techniques. To distinguish between active and inactive compounds, a post-docking filter based on H-bond network was constructed. Docking results were used to investigate the pharmacophore and to identify a filter for database mining.
Starting Page	589
Ending Page	599
Page Count	11
File Format	PDF
ISSN	0920654X
Journal	Journal of Computer-Aided Molecular Design
Volume Number	20
Issue Number	9
e-ISSN	15734951
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2006-11-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Comparative modelling Computational docking NAD-dependent deacetylation Pharmacophore Sir2 SirT1 Sirtuins Animal Anatomy / Morphology / Histology Computer Applications in Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Computer Science Applications

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