Summary
Alkaloids have drawn attention due to their potential role as a therapeutic inhibitor of glycogen synthase kinase-3β (GSK-3β), as it is an essential enzyme associated with neurodegenerative and metabolic disorders. The current study combines Density Functional Theory (DFT), molecular docking, Non-Covalent Interaction (NCI) analysis, and ADME, comprehensively evaluating the inhibitory potential of Chinese Bittersweet Alkaloid I against GSK-3β. Molecular docking revealed a binding energy of –6.1 kcal/mol, showing a favorable interaction stabilized by hydrogen bonding and hydrophobic contacts within the active region of the protein. DFT calculations at the B3LYP/6-311G level provided interpretations into the molecule’s electronic reactivity, with a HOMO–LUMO energy gap of 4.075 eV, balanced e
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