Exploring Phytochemicals as Potential Inhibitors of DNMT1 and HDAC1: A Computational Study | ||||
| Bulletin of Pharmaceutical Sciences Assiut University | ||||
| Articles in Press, Accepted Manuscript, Available Online from 12 May 2025 | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/bfsa.2025.354214.2409 | ||||
 View on SCiNiTO | ||||
| Authors | ||||
Amar Shukry kurdy  ; Amena Krayem ; Awny Messerawi ; Dima Joujeh
| ||||
| Department of Biotechnology Engineering, Faculty of Technical engineering, University of Aleppo, Syria | ||||
| Abstract | ||||
| DNA methyltransferases and histone deacetylases play a crucial role in epigenetic modifications by regulating DNA methylation and histone acetylation, respectively, which influence gene expression. Aberrant activity of DNMTs/HDACs is associated with malignancies. This study investigated a range of phytochemicals as potential inhibitors of DNMT1 and HDAC1, employing molecular docking using two different platforms (HDOCK and PyRx), ADME profiling, and Lipinski's Rule of Five analysis to evaluate their therapeutic potential. Several compounds showed good binding affinity, such as Puerarin, Salvianolic Acid K, Verbascoside, Wedelolactone, Sesamin and Nordihydroguaiaretic. Based on molecular docking results, ADME properties, and Lipinski's rules, the compound Puerarin can be proposed as a promising inhibitor for both DNMT1 and HDAC1 enzymes, due to its excellent inhibition performance in both systems, along with favorable ADME properties, as well as its compliance with Lipinski's rules. Additionally, it binds with Cys1226, a crucial amino acid involved in the methylation process. However, experimental studies are needed to validate these findings and confirm its therapeutic potential. | ||||
| Keywords | ||||
| molecular docking, ADME, Lipinski'; s Rule of Five, Puerarin | ||||
|
Statistics Article View: 74 |
||||
