期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 101, 期 -, 页码 -出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2020.107756
关键词
EP300; HAT domain; CNB001; Curcumin analogues; Docking; Molecular dynamics
类别
资金
- Act 211 Government of the Russian Federation [02.A03.21.0011]
- Ministry of Science and Higher Education of Russia [FENU-2020-0019]
Acetylation plays a key role in maintaining and balancing cellular regulation and homeostasis. Acetyltransferases are an important class of enzymes which mediate this acetylation process. EP300 is a type 3 major lysine (K) acetyl transferase, and its aberrant activity is implicated in many human diseases. Hence, targeting EP300 mediated acetylation is a necessary step to control the associated diseases. Currently, a few EP300 inhibitors are known, among which curcumin is the most widely investigated molecule. However, due to its instability, chemical aggregation and reactivity, its inhibitory activity against the EP300 acetyltransferase domain is disputable. To address this curcumin problem, different curcumin analogues have been synthesized. These molecules were selected for screening against the EP300 acetyltransferase domain using in silico docking and MD analysis. We have successfully elucidated that the curcumin analogue CNB001 is a potential EP300 inhibitor with good drug-like characteristics. (C) 2020 Elsevier Inc. All rights reserved.
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