Title
Molecular docking and dynamic simulation analysis of BPTF with alkaloids
Authors
Rohan Daniel Mammen & Jino Blessy*
Affiliation
Department of Bioinformatics, Sri Ramachandra Faculty of Engineering and Technology, Sri Ramachandra Institute of Higher Education and Research, Chennai, India; *Corresponding author
Rohan Daniel Mammen - E-mail: b0122008@sriher.edu.in
Jino Blessy - E-mail: jinoblessy@sriramachandra.edu.in
Article Type
Research Article
Date
Received February 1, 2026; Revised February 28, 2026; Accepted February 28, 2026, Published February 28, 2026
Abstract
Medulloblastoma, a malignant pediatric brain tumor, involves the bromodomain PHD finger transcription factor (BPTF) protein, an epigenetic regulator linked to tumor progression. Molecular docking and 100 ns molecular dynamics simulations were performed using PyRx and desmond to evaluate five plant based alkaloids Sanguinarine chloride, Coptisine, Chelerythrine, Nitidine and Chelidonine against BPTF. Coptisine showed high docking affinity of -6.8 kcal/mol, followed closely by Sanguinarine chloride and Chelerythrine (-6.6 kcal/mol). Sanguinarine chloride showed low toxicity in protox-III and high stability during simulations with consistent RMSD values (1.0-1.5 Å), indicating strong binding. Thus, Sanguinarine chloride emerged as the most promising BPTF inhibitor for potential anti-medulloblastoma therapy.
Keywords
Medulloblastoma, bromodomain PHD finger transcription factor (BPTF), docking, PyRx, desmond
Citation
Mammen & Blessy, Bioinformation 22(2): 893-897 (2026)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
