Structure-based identification of triazole-based PARP1 inhibitors: insights from docking and molecular dynamics simulations
The integrated in silico screening and molecular dynamics simulation approach successfully identified promising triazole derivatives as potential PARP1 inhibitors. These findings provide valuable insights for the rational design and optimization of novel anticancer agents targeting PARP1.
Authors
- Kalirajan Rajagopal (ORCID: https://orcid.org/0000-0003-3382-4316)
- H. Balachandran
- Gowramma Byran
- Veera Venkata Satyanarayana Reddy Karri (ORCID: https://orcid.org/0000-0003-2057-3423)
- Selva R. Murugesan
Institutions
- JSS Academy of Higher Education and Research (IN)
- Chemical Pharmaceutical Research Institute (BG)
Publication Details
- Journal
- Journal of Receptors and Signal Transduction
- Published
- 2025-12-12
- DOI
- https://doi.org/10.1080/10799893.2025.2598534
- Primary Topic
- PARP inhibition in cancer therapy
- Type
- article
- Field-Weighted Citation Impact
- 0.00