Title:Stilbene-based Derivatives as Potential Inhibitors of Bcl-2 Antiapoptotic Proteins: A Molecular Docking Study and ADMET Prediction
Volume: 21
Issue: 13
Author(s): Mohamad Norisham Mohamad Rosdi*, Mohamad Hafizi Abu Bakar*, Muhammad Helmi Nadri, Husnul Hanani Soib and Nur Hanisah Azmi
Affiliation:
- Faculty of Food Science and Nutrition, Universiti Malaysia Sabah, 88400 Kota Kinabalu, Sabah, Malaysia
- Bioprocess Technology Division, School of Industrial Technology, Universiti Sains Malaysia, 11800 Gelugor, Penang,
Malaysia
Keywords:
Bcl-2, anticancer, molecular docking, stilbene, ADMET, antiapoptotic, apoptotis, AutoDock 4.2.
Abstract:
Background: Fruits like berries are known not only for their taste and nutritional value but also
for the potential health benefits of their bioactive components. Stilbenes, a group of phenolic metabolites
found in berries, demonstrate significant pharmacological activities. Its derivatives also have been investigated
for their biological functions, including as anticancer agents. Bcl-2 antiapoptotic proteins are highly
involved in regulating cancer progression by promoting apoptosis evasion. Hence, Bcl-2 is a promising
therapeutic target in drug development.
Objective: This study aimed to determine the stilbene derivatives with the best potential as Bcl-2 inhibitors.
Methods: The method used was molecular docking of several stilbene derivatives to Bcl-2 receptors using
AutoDock 4.2, followed by an ADMET study.
Results: Based on the docking score and ligand-receptor interactions, oxyresveratol and pterostilbene had
the best docking findings for the Bcl-2 antiapoptotic proteins. Among these eleven substances, pterostilbene
significantly inhibited Bcl-w and Mcl-1, whereas oxresveratrol could inhibit Bcl-2. Although the
findings from the two ADMET profiles were varied, further in vitro and in vivo studies are required to
explore the potential of the compounds.
Conclusion: In conclusion, the study identified the potential chemopreventive agents, such as pterostilbene
and oxyresveratrol might serve as potential lead compounds for developing new Bcl-2 inhibitors.
