Discovery of the PARP1 Inhibitors from Natural Compounds Using Structure-Based Virtual Screening and Bioactivity Evaluation
Integrating molecular simulation and bioactivity testing was found to be an effective approach for the rapid discovery of targeted PARP1 inhibitors. Demethyleneberberine demonstrated strong PRAP1 inhibitory activity and has a good prospect for development.
Authors
- Jianjun Luo (ORCID: https://orcid.org/0000-0002-7865-7155)
- Dabo Pan
- Xiaojie Jin (ORCID: https://orcid.org/0000-0002-1467-6269)
- Yonghao Zhang (ORCID: https://orcid.org/0000-0002-0683-7050)
- Yaxuan Huang
- Dewen Jiang
- Mingkai Wu
Institutions
- Gansu University of Traditional Chinese Medicine (CN)
- Chongqing Dazu District People's Hospital (CN)
- Qiannan Normal College For Nationalities (CN)
- Chongqing Medical University (CN)
Publication Details
- Journal
- Medicinal Chemistry
- Published
- 2025-02-12
- DOI
- https://doi.org/10.2174/0115734064350048241121110017
- Primary Topic
- PARP inhibition in cancer therapy
- Type
- article
- Field-Weighted Citation Impact
- 0.00