Subpocket complementarity and polar interactions dictate dual binding modes of EED inhibitors: insights from molecular dynamics, steered MD, and free energy calculations
The EED subunit of the polycomb repressive complex 2 (PRC2) drives oncogenesis through histone methylation, and pharmacological EED inhibition effectively suppresses tumorigenic pathways.
Authors
- Pengyin Zhang
- Yaming Shan (ORCID: https://orcid.org/0000-0001-8373-6088)
- Jianan Ju
- Lipeng Xu (ORCID: https://orcid.org/0009-0000-6530-3676)
- Hao Zhang (ORCID: https://orcid.org/0009-0005-3339-1145)
- Yao Shuai (ORCID: https://orcid.org/0000-0001-5268-5812)
- Song Wang (ORCID: https://orcid.org/0000-0002-0360-1624)
- 绿洲 朱
Institutions
- Jilin University (CN)
- Zhongshan Hospital (CN)
- Agro-Environmental Protection Institute (CN)
- Tianjin Academy of Environmental Sciences (CN)
Publication Details
- Journal
- New Journal of Chemistry
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5nj02420j
- Primary Topic
- Molecular Junctions and Nanostructures
- Type
- article
- Field-Weighted Citation Impact
- 0.00