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作为强效胆碱酯酶抑制剂的巴比妥酸-磺酸酯类杂合体：设计、合成与分子模拟研究。

Barbiturate-sulfonate hybrids as potent cholinesterase inhibitors: design, synthesis and molecular modeling studies.

机构信息

Department of Chemistry, College of Science & Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.

Chemistry of Natural & Microbial Products Department, Pharmaceutical & Drug Industries Research Institute, National Research Centre, Dokki, Giza 12622, Egypt.

出版信息

Future Med Chem. 2024 Aug 17;16(16):1615-1631. doi: 10.1080/17568919.2024.2366158. Epub 2024 Jul 16.

DOI:10.1080/17568919.2024.2366158
PMID:39011621
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11370902/
Abstract

Design and synthesis of a series of 5-benzylidene(thio)barbiturates . Evaluation of the inhibitory activity of the new chemical entities on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using Donepezil as the standard reference. Compound emerged as the most potent AChE inhibitor (IC = 9.12 μM), while compound exhibited the highest inhibitory activity against BChE (IC = 19.43 μM). Toxicological bioassays confirmed the absence of cytotoxicity for the most potent compounds at the tested doses. Molecular docking analysis demonstrated that the tested derivatives effectively bind to the active sites of both enzymes. Overall, this study sheds light on the potential of barbiturate-sulfonate conjugates as promising drug candidates.

摘要

设计并合成了一系列 5-亚苄基（硫代）巴比妥酸衍生物。以多奈哌齐为标准参考，评价新化合物对乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）的抑制活性。化合物 表现出最强的 AChE 抑制活性（IC = 9.12 μM），而化合物 对 BChE 的抑制活性最高（IC = 19.43 μM）。毒理学生物测定证实，在测试剂量下，最有效的化合物没有细胞毒性。分子对接分析表明，测试的衍生物能有效地与两种酶的活性部位结合。总的来说，这项研究揭示了巴比妥酸磺酸盐缀合物作为有前途的药物候选物的潜力。

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引用本文的文献

[1]
Machine learning tools for the characterization of bioactive metabolites derived from different parts of Labill. for the management of Alzheimer's disease.

RSC Adv. 2025-4-7

[2]
Donepezil-based rational design of -substituted quinazolinthioacetamide candidates as potential acetylcholine esterase inhibitors for the treatment of Alzheimer's disease: and studies.

RSC Med Chem. 2025-2-13

[3]
Design, synthesis, molecular docking and anticancer activity of benzothiazolecarbohydrazide-sulfonate conjugates: insights into ROS-induced DNA damage and tubulin polymerization inhibition.

RSC Adv. 2025-2-21

本文引用的文献

[1]
Hydrazone-sulfonate hybrids as potential cholinesterase inhibitors: design, synthesis and molecular modeling simulation.

Future Med Chem. 2023-12

[2]
Synthesis and molecular docking simulation of new benzimidazole-thiazole hybrids as cholinesterase inhibitors.

Arch Pharm (Weinheim). 2024-1

[3]
Design and Synthesis of Scopoletin Sulfonate Derivatives as Potential Insecticidal Agents.

Molecules. 2023-1-5

[4]
Bioactive sulfonyl hydrazones with alkyl derivative: Characterization, ADME properties, molecular docking studies and investigation of inhibition on choline esterase enzymes for the diagnosis of Alzheimer's disease.

Chem Biol Interact. 2022-6-1

[5]
Enzyme Inhibition Properties and Molecular Docking Studies of 4-Sulfonate Containing Aryl α-Hydroxyphosphonates Based Hybrid Molecules.

Chem Biodivers. 2022-5

[6]
Anti-Inflammatory Effects of the Novel Barbiturate Derivative MHY2699 in an MPTP-Induced Mouse Model of Parkinson's Disease.

Antioxidants (Basel). 2021-11-22

[7]
In vitro evaluation of the anticancer activity of barbituric/thiobarbituric acid-based chromene derivatives.

Mol Biol Rep. 2021-12

[8]
Pharmacophore-based drug design of AChE and BChE dual inhibitors as potential anti-Alzheimer's disease agents.

Bioorg Chem. 2021-9

[9]
Role of natural products for the treatment of Alzheimer's disease.

Eur J Pharmacol. 2021-5-5

[10]
Analysis of Altmetrics in Social Recognition of Neurology and Neurological Disorders.

Healthcare (Basel). 2020-9-25

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