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Molecular docking and dynamic simulation analysis of BPTF with alkaloids
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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.
Title: Molecular docking and dynamic simulation analysis of BPTF with alkaloids
Description:
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.
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