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Permanent link (DOI): https://doi.org/10.7939/R3Q23R77T

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Homology modeling of Suv39h1 and discovery of its small molecule inhibitors by virtual screening and their in vitro validation Open Access

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Other title
Subject/Keyword
virtual screening
Homology modeling
histones
SUV39h1
methyltransferases
epigenetics
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Hosamani, Ishwar V
Supervisor and department
Dr. Chan, Gordon (Experimental Oncology)
Dr. Tuszynski, Jack (Experimental Oncology)
Examining committee member and department
Dr. Underhill, Alan (Experimental Oncology)
Dr. Campbell, Robert (Chemistry)
Dr. Hendzel, Michael (Experimental Oncology)
Department
Department of Oncology
Specialization
Experimental Oncology
Date accepted
2013-08-30T14:59:46Z
Graduation date
2013-11
Degree
Master of Science
Degree level
Master's
Abstract
Epigenetic modifications are carried out by specific enzymes and are reversible making them a viable and attractive target to design inhibitors to reset the epigenetic regulatory machinery of the cell and restore it to its normal state. Suppressor of variegation 3-9 homolog 1 (Suv39h1) is a histone 3 lysine 9 (H3K9) trimethylase that plays an important role in heterochromatin formation, mitosis, and its misregulation has been implicated in several types of cancer. In this thesis, a homology model of human Suv39h1 was constructed, optimized and validated and used for virtual screening against several small molecule databases to find its potential small molecule inhibitors. The binding sites of three ligands i.e. S-Adenosyl Methionine, Chaetocin and N-terminal of H3K9 peptide, on the homology model of Suv39h1 were determined and used for virtual screening. The small molecules predicted to bind to Suv39h1 with high affinity were tested by an in vitro assay.
Language
English
DOI
doi:10.7939/R3Q23R77T
Rights
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
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