芙蓉中胆碱能和单胺抑制类黄酮的计算机辅助鉴定。

Q3 Pharmacology, Toxicology and Pharmaceutics Current drug discovery technologies Pub Date : 2022-05-25 DOI:10.2174/1570163819666220525101039
K. Adewole, G. Gyebi, A. A. Ishola, A. Falade
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引用次数: 0

摘要

背景由于胆碱酯酶和单胺氧化酶B的作用,乙酰胆碱和多巴胺水平的降低分别导致阿尔茨海默病AD和帕金森病PD,植物成分可能是有前景的替代品。据报道,木槿的不同提取物具有抗胆碱酯酶和单胺氧化酶B的抑制特性,有可能延缓和预防AD和PD的发展。然而,对该植物中单个化合物的多靶点胆碱能和单胺能抑制活性知之甚少。使用计算方法来鉴定对所观察到的H.sabdariffa花萼提取物的胆碱能和单胺能抑制活性负责的特定化合物。结果证实,三种黄酮类化合物:飞燕草苷-3-桑比糖苷、山奈酚-3-O-芸香糖苷和槲皮素-3-芸香糖苷与乙酰胆碱酯酶、丁酰胆碱酯酶和单胺氧化酶B具有较强的结合亲和力,而在MD模拟时间内观察到的配位酶复合物的稳定性表明它们具有胆碱能和单胺能抑制特性。结论这三种黄酮类化合物可能参与了报道的沙冬青提取物的抗胆碱能和单胺能抑制潜力,并可作为胆碱酯酶和单胺氧化酶B的多靶点抑制剂。
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Computer-aided identification of cholinergic and monoaminergic inhibitory flavonoids from Hibiscus sabdariffa L.
BACKGROUND The reduced levels of acetylcholine and dopamine lead to Alzheimer's disease AD and Parkinson disease PD, respectively, due to the action of cholinesterase and monoamine oxidase B. METHODS Therapeutic options for AD and PD involve respective cholinergic and monoaminergic inhibitors, and considering the adverse outcomes of cholinergic- and monoaminergic- inhibitory therapeutics, phytoconstituents may be promising alternatives. Reports have shown that different extracts of the calyx of Hibiscus sabdariffa exhibit anticholinesterase and monoamine oxidase B inhibitory properties with potential to delay and prevent the development of AD and PD. However, there is limited knowledge on the multitarget cholinergic and monoaminergic inhibitory activities of individual compounds in this plant. Computational methods were used to identify the specific compounds responsible for the observed cholinergic and monoaminergic inhibitory activities of the H. sabdariffa calyx extracts. RESULTS Results confirm that three flavonoids: delphinidin-3-sambubioside, kaempferol-3-O-rutinoside and quercetin-3-rutinoside showed strong binding affinity with acetylcholinesterase, butyrylcholinesterase and monoamine oxidase B while the observed stability of the ligands-enzymes complexes over the MD simulation time suggests their cholinergic and monoaminergic inhibitory properties. CONCLUSION The three flavonoids may be responsible for the reported anticholinergic and monoaminergic inhibitory potentials of H. sabdariffa extracts and could be enlisted as multi-target inhibitory agents for cholinesterases and monoamine oxidase B.
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来源期刊
Current drug discovery technologies
Current drug discovery technologies Pharmacology, Toxicology and Pharmaceutics-Drug Discovery
CiteScore
3.70
自引率
0.00%
发文量
48
期刊介绍: Due to the plethora of new approaches being used in modern drug discovery by the pharmaceutical industry, Current Drug Discovery Technologies has been established to provide comprehensive overviews of all the major modern techniques and technologies used in drug design and discovery. The journal is the forum for publishing both original research papers and reviews describing novel approaches and cutting edge technologies used in all stages of drug discovery. The journal addresses the multidimensional challenges of drug discovery science including integration issues of the drug discovery process.
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