MOLECULAR DOCKING STUDIES OF ALOE VERA-DERIVED FLAVONOIDS AGAINST GLYCOGEN SYNTHASE KINASE-3β PROTEIN INHIBITION

Flavonoids are a diverse group of polyphenolic compounds widely distributed in the plant kingdom, known for their antioxidant, anti-inflammatory, and anticancer properties. This study focuses on flavonoids identified in Aloe vera, a medicinal plant with numerous bioactive compounds, and investigates their potential as inhibitors of Glycogen Synthase Kinase-3β (GSK-3β)—a key enzyme implicated in various inflammatory and neurodegenerative diseases. A total of ten flavonoid compounds (six hydroxyflavones and four glycosylated flavones) were analyzed using computational methods. Geometry optimization and physicochemical property calculations were performed using HyperChem software, while molecular docking studies were conducted with Hex 8.0 to evaluate interactions with GSK-3β (PDB ID: 1q4l). The results revealed two main docking sites on the enzyme, specific to the structural group of each compound. Key descriptors such as HOMO-LUMO energy levels, dipole moments, polarizability, and molecular hardness were also assessed to understand reactivity and stability. These findings highlight the structural and electronic characteristics that govern flavonoid binding and support the potential of Aloe vera-derived flavonoids as therapeutic agents targeting GSK-3β.