Stilbene-based Derivatives as Potential Inhibitors of Bcl-2 Antiapoptotic Proteins: A Molecular Docking Study and ADMET Prediction

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 studyThe 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.