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<p>Keto esters have been reported to exhibit biological activities such as antitumor, antibacterial, and antifungal effects. In the current study, cholinesterase inhibitor potentials of β-keto ester derivatives were evaluated by in vitro enzyme inhibition assays. Among the synthesized compounds, it was determined that while derivative <b>2l</b>, dimethyl 2-(4-bromobenzoyl) succinate (IC<sub>50</sub> of 1.21&#xa0;µM), showed a strong inhibition effect on acetylcholinesterase (AChE). Most effective molecule on butyrylcholinesterase (BuChE) was <b>2n</b>, dimethyl 2-([1,1’-biphenyl]-4-carbonyl)succinate, having IC<sub>50</sub> as 26.54&#xa0;µM. The free binding energies of ligands were estimated between − 6.86&#xa0;kcal/mol and − 5.39&#xa0;kcal/mol for hAChE receptor. Derivatives indicated estimated free binding energies in the range between − 6.42&#xa0;kcal/mol and − 7.96&#xa0;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.</p>

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In vitro anticholinesterase activities, molecular docking studies, DFT calculations and drug-likeness characters of β-keto ester

  • 期刊论文

  • 发表日期：

    2025年10月16日

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  • Ece Oğuz,
  • Ufuk Atmaca,
  • Pınar Güller

摘要

Keto esters have been reported to exhibit biological activities such as antitumor, antibacterial, and antifungal effects. In the current study, cholinesterase inhibitor potentials of β-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 µM), 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 µM. 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.