Evaluation of Antioxidant and Enzyme Inhibitory Properties of Cinnamaldehyde: In Vitro and In Silico Investigations

Cinnamaldehyde, a bioactive compound derived from cinnamon plants, has demonstrated various biological capacities, i.e., antimicrobial, antidiabetic, antiobesity, and anticancer efficiencies. Here, the potential antioxidant, anticholinesterase, anti-α-amylase, anti-α-glucosidase, and antityrosinase activities of cinnamaldehyde were investigated by combining in vitro assays and in silico approach based on molecular docking and MD simulations to elucidate the obtained effects. The main results indicated that cinnamaldehyde exhibited promising antioxidant activity and effectively inhibited acetylcholinesterase (4.935 ± 0.060 mg GALAE/g), butyrylcholinesterase (1.172 ± 0.023 mg GALAE/g), and tyrosinase (63.317 ± 5.511 mg KAE/g) enzymes. Molecular docking and MD simulations revealed that the interactions between cinnamaldehyde and these enzymes enhanced the stability of the formed complexes. Additionally, in silico ADME assessment indicated favorable profiles. Overall, these results suggest that cinnamaldehyde holds potential as an inhibitor of cholinesterases and tyrosinase enzymes, making it a promising lead compound for the design of semisynthetic drugs to manage issues like Alzheimer’s and pigmentation disorders.