Publication: Molecular Docking of Natural Alkaloids with Bcl-xL Protein in The Apoptosis Process
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Date
2024-10-08
Journal Title
Journal ISSN
Volume Title
Publisher
Universiti Sains Islam Malaysia
Abstract
Background: The anti-apoptotic protein Bcl-xL is a viable target for cancer therapy due to its critical role in cancer formation and resistance to chemotherapy. Insights into Bcl-xL’s role have spurred the development of a new category of cancer drugs called Bcl-xL inhibitors, which mimic the BH3-only protein to cause apoptosis. It could be initiated using alkaloids, owing to their remarkable biological characteristics. Alkaloids, among the biggest obtainable from plants, possess a distinctive structure characterized by the presence of a nitrogen atom in various positions within the molecule. Objective: In the current study, the potential of various alkaloids as Bcl-xL inhibitors was investigated through a molecular docking study. Methods: AutoDock Vina software was used to perform docking simulations of the alkaloids. Results: Ten alkaloids/Bcl-xL protein complexes demonstrated strong binding affinities less than -8.0 kcal/mol-1. These complexes include phaenthine (26), 4,5-Dioxoaporphine (1), anonaine (2), atherospermidine (4), limacine (14), liriodenine (16), monomargine (18), ouregidione (24), oxostephanine (25), and taliscanine (29) as the ligand of Bcl-xL protein. Notably, the complexes of Bcl-xL/dicentrinone (10), ouregidione (24), stepharine (28), and taliscanine (29) displayed three to four hydrogen bonds along with hydrophobic contacts. Conclusion: These results suggest that certain alkaloids could act as potential Bcl-xL inhibitors, mimicking BH3-only proteins and thereby potentially triggering apoptosis during cancer treatment
Description
Malaysian Journal of Science Health & Technology, Volume 10 Issue 2 Page (139–146)
Keywords
Bcl-xL protein, Alkaloids, Docking, AutoDock Vina, cancer chemotherapy
Citation
Noraziah Nordin, Wan Noraini Wan Sulaiman, & Marjanu Hikmah Elias. (2024). Molecular Docking of Natural Alkaloids with Bcl-xL Protein in The Apoptosis Process. Malaysian Journal of Science Health & Technology, 10(2), 139–146. https://doi.org/10.33102/mjosht.v10i2.406