Molecular Docking of Natural Alkaloids with Bcl-xL Protein in The Apoptosis Process

• DOI: 10.33102/mjosht.v10i2.406
• Publication Date: 2024-10-08T12:38:32Z
• Authors: Noraziah Nordin; Wan Noraini Wan ...; Marjanu Hikmah E...
• Keywords: Docking (animal)

Background: The anti-apoptotic protein Bcl-xL is a viable target for cancer therapy due to its critical role in formation and resistance chemotherapy. Insights into Bcl-xL’s have spurred the development of new category drugs called inhibitors, which mimic BH3-only cause apoptosis. It could be initiated using alkaloids, owing their remarkable biological characteristics. Alkaloids, among biggest obtainable from plants, possess distinctive structure characterized by presence nitrogen atom various positions within molecule. Objective: In current study, potential alkaloids as inhibitors was investigated through molecular docking study. Methods: AutoDock Vina software used perform simulations alkaloids. Results: Ten alkaloids/Bcl-xL complexes demonstrated strong binding affinities less than -8.0 kcal/mol-1. These include phaenthine (26), 4,5-Dioxoaporphine (1), anonaine (2), atherospermidine (4), limacine (14), liriodenine (16), monomargine (18), ouregidione (24), oxostephanine (25), taliscanine (29) ligand protein. Notably, Bcl-xL/dicentrinone (10), stepharine (28), displayed three four hydrogen bonds along with hydrophobic contacts. Conclusion: results suggest that certain act mimicking proteins thereby potentially triggering apoptosis during treatment.