7,8-Dihydroxycoumarin derivatives: In silico molecular docking and in vitro anticholinesterase activity

In this study, acetylcholinesterase enzyme (AChE) inhibition potential and antioxidant activity of eight different coumarin derivatives together with two ( 5 and 8 ) newly synthesized coumarins were investigated. The results showed that all compounds exhibited inhibitory activity on AChE. Compounds 1 (96.83%), 3 (96.72%), and 2 (95.48%) showed the highest inhibitory activity and the results were more significant than that of galantamine (93.14%). Compound 7 displayed the most potent inhibition of AChE (92.12%), close to galantamine. Molecular docking studies of AChE were carried out to support in vitro testing. In addition, the antioxidant activities of coumarins were performed with DPPH, FRAP, and CUPRAC methods. Among them, compound 7 had the highest results in all the assays. The pharmacokinetic properties of compounds were determined using ADMET estimates; target coumarins may be drug candidates for Alzheimer's disease, especially compound 7 may be used as an antioxidant agent in the future after detailed analysis.

Automated summary

This study investigated the inhibitory potential of acetylcholinesterase enzyme (AChE) and antioxidant activity of ten different coumarin derivatives. The results showed that all compounds exhibited inhibitory activity on AChE, with compounds 1, 3, and 2 showing the highest activity. Compound 7 showed strong inhibition of AChE, similar to the standard galantamine. Additionally, compound 7 demonstrated the highest antioxidant activity among all tested compounds. The pharmacokinetic properties of the compounds were also evaluated, suggesting that coumarins, particularly compound 7, may be potential candidates for treating Alzheimer's disease and as future antioxidant agents.