In vitro anticholinesterase activities, molecular docking studies, DFT calculations and drug-likeness characters of β-keto ester
CHEMICAL PAPERS, vol.80, no.1, pp.633-644, 2026 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 80 Issue: 1
- Publication Date: 2026
- Doi Number: 10.1007/s11696-025-04417-6
- Journal Name: CHEMICAL PAPERS
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
- Page Numbers: pp.633-644
- Keywords: Cholinesterase, Inhibition, Molecular docking, β-Keto ester
- Ataturk University Affiliated: Yes
Abstract
Keto esters have been reported to exhibit biological activities such as antitumor, antibacterial, and antifungal effects. In the current study, cholinesterase inhibitor potentials of beta-keto ester derivatives were evaluated by in vitro enzyme inhibition assays. Among the synthesized compounds, it was determined that while derivative 2l, dimethyl 2-(4-bromobenzoyl) succinate (IC50 of 1.21 mu M), showed a strong inhibition effect on acetylcholinesterase (AChE). Most effective molecule on butyrylcholinesterase (BuChE) was 2n, dimethyl 2-([1,1'-biphenyl]-4-carbonyl)succinate, having IC50 as 26.54 mu M. The free binding energies of ligands were estimated between - 6.86 kcal/mol and - 5.39 kcal/mol for hAChE receptor. Derivatives indicated estimated free binding energies in the range between - 6.42 kcal/mol and - 7.96 kcal/mol for hBuChE. Besides reactivity descriptors and drug-likeness characters of compounds were analyzed. All derivatives were predicted to have no violation of Lipinski's rule of five.