Discovering potential inhibitors of the YEATS domain of YEATS2 through virtual screening, molecular optimization and molecular dynamics simulations-Reference-Cited by-同舟云学术

Discovering potential inhibitors of the YEATS domain of YEATS2 through virtual screening, molecular optimization and molecular dynamics simulations

Published:2023 Issue:42 Volume:47 Page:19447-19460
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Wang Xiaoyan¹,Cheng Guanghui²,Zhao Jingjie³,Gao Ping⁴,Mao Haiting³,Yuan Chao³^ORCID,Zhang Jian²

Affiliation:

1. Department of Clinical Laboratory, Shandong Provincial Hospital Affiliated to Shandong First Medical University, 250021 Jinan, Shandong, People's Republic of China

2. Institute of Medical Sciences, The Second Hospital, Cheeloo College of Medicine, Shandong University, 250033 Jinan, Shandong, People's Republic of China

3. Department of Clinical Laboratory, The Second Hospital, Cheeloo College of Medicine, Shandong University, 250033 Jinan, Shandong, People's Republic of China

4. Department of Pharmacy, Shandong Provincial Hospital Affiliated to Shandong First Medical University, Jinan, Shandong 250021, China

Abstract

We identified potential YEATS2 YEATS domain inhibitor candidates by integrating multiple computational approaches. The optimized compounds op2-1, op2-6, op3-5, and op3-6 demonstrate strong binding affinities towards the YEATS2 YEATS domain.

Funder

Natural Science Foundation of Shandong Province

Key Technology Research and Development Program of Shandong Province

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2023/NJ/D3NJ03738J

Reference38 articles.

1. Diverse Activities of Histone Acylations Connect Metabolism to Chromatin Function

2. YEATS Domain—A Histone Acylation Reader in Health and Disease

3. Molecular Coupling of Histone Crotonylation and Active Transcription by AF9 YEATS Domain

4. Targeting non-bromodomain chromatin readers

5. AF9 YEATS Domain Links Histone Acetylation to DOT1L-Mediated H3K79 Methylation

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Behenic Acid as a multi-target inhibiting antibacterial phytochemical against Vibrio parahaemolyticus and Aeromonas hydrophila for effective management of aquaculture infections: an in-silico, in-vitro & in-vivo experimentation;Journal of Biomolecular Structure and Dynamics;2024-02-14