Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 52, Issue -, Pages 46-56Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2014.06.005
Keywords
SIRT1 inhibitors; SIRT1 activators; High-through virtual screening; Docking; Cell-cycle analysis; Adipogenesis differentiation
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Funding
- Department of Biotechnology (DBT), Government of India [BT/PR13326/BRB/10/49/2009]
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Sirtuins comprise a family of deacetylase enzymes that catalyze the removal of an acetyl moiety from the e-amino group of lysine residues within protein targets. Sirtuin 1(SIRT1), a NAD(+) dependent class III histone deacetylase is involved in a variety of human disorders such as obesity, type II diabetes, cancer and aging. Inhibition of SIRT1 could be useful for cancer treatment while activators can be useful for longevity and treating metabolic disorders. Hence we undertook an effort to design both inhibitors and activators using structure-based drug design techniques and report here the biological proof of concept. In this paper, we report diverse small molecule inhibitors with a potential to attenuate cancer growth designed based on high-throughput virtual screening and docking using the crystal structure of SIRT1. And small molecule activators with potential to suppress adipogenesis differentiation indicating their usefulness in obesity control was designed based on a homology model of SIRT1 activator domain. (C) 2014 Elsevier Inc. All rights reserved.
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