Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products

doi:10.1038/srep19312

UM > Institute of Chinese Medical Sciences

	Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products
	Sun Y.2; Zhou H.2; Zhu H.2; Leung S.-W.2
	2016-01-25
Source Publication	Scientific Reports
ISSN	20452322
Volume	6
Abstract	Sirtuin 1 (SIRT1) is a nicotinamide adenine dinucleotide-dependent deacetylase, and its dysregulation can lead to ageing, diabetes, and cancer. From 346 experimentally confirmed SIRT1 inhibitors, an inhibitor structure pattern was generated by inductive logic programming (ILP) with DMax Chemistry Assistant software. The pattern contained amide, amine, and hetero-aromatic five-membered rings, each of which had a hetero-atom and an unsubstituted atom at a distance of 2. According to this pattern, a ligand-based virtual screening of 1 444 880 active compounds from Chinese herbs identified 12 compounds as inhibitors of SIRT1. Three compounds (ZINC08790006, ZINC08792229, and ZINC08792355) had high affinity (-7.3,-7.8, and-8.6 kcal/mol, respectively) for SIRT1 as estimated by molecular docking software AutoDock Vina. This study demonstrated a use of ILP and background knowledge in machine learning to facilitate virtual screening.
DOI	10.1038/srep19312
URL	View the original
Language	英語
Fulltext Access	View Full-Text via DOI View Full-Text via Web of Science View Full-Text via Scopus
Citation statistics	Cited Times [WOS]:5 [WOS Record] [Related Records in WOS]
Document Type	Journal article
Collection	Institute of Chinese Medical Sciences
Affiliation	1.University of Edinburgh 2.Universidade de Macau
Recommended Citation GB/T 7714	Sun Y.,Zhou H.,Zhu H.,et al. Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products[J]. Scientific Reports,2016,6.
APA	Sun Y.,Zhou H.,Zhu H.,&Leung S.-W..(2016).Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products.Scientific Reports,6.
MLA	Sun Y.,et al."Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products".Scientific Reports 6(2016).

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