M. Shodiq, Farmindo Hartono, Siti Khaerunnisa, A. Machin
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引用次数: 0
摘要
背景:阿尔茨海默病(AD)是一种伴有进行性行为和认知功能损害的神经退行性疾病,是痴呆的最常见原因。阿尔茨海默病的病理生理与低乙酰胆碱、β淀粉样蛋白斑块积聚和脑内神经原纤维缠结有关。众所周知,肉桂具有许多药用特性,特别是神经保护作用。目的:采用硅片法研究植物化学物质茜草的神经保护作用。方法:对莪术中的5种植物化学成分进行研究。它符合利平斯基的五项规则,可以穿过血脑屏障。蛋白靶点为AChE、BACE1和GSK-3。使用Avogadro、AutoDock 4.2 PyMol和Biovia Discovery Studio 2019进行分子对接和可视化。结果:实验结果表明,莪术挥发油的主要植物化学成分具有较强的抗AD药物活性。反式乙酸肉桂酯与香豆酸的相互作用模型最佳。虽然化合物的结合能低于AD药物(多奈哌齐、利瓦斯汀、加兰他明),但与利瓦斯汀和加兰他明的结合能相差不大。结论:zelanicum Blume精油的植物化学成分对AD具有神经保护作用,值得进一步研究。
Analysis of Potential Cinnamomum zeylanicum Blume Essential Oil Against Alzheimer’s Disease: A Molecular Docking Study
Background: Alzheimer's Disease (AD) is a neurodegenerative disorder with progressive impairment of behavioural and cognitive functions and the most common cause of dementia. The pathophysiology of AD is associated with low acetylcholine, accumulation of amyloid beta plaque, and neurofibrillary tangles in the brain. Cinnamomum zeylanicum is known to have many medicinal properties, especially neuroprotective effects. Objective: This research was designed to determine the neuroprotective potential of the phytochemicals C. zeylanicum using an in silico study. Methods: There are 5 phytochemicals compounds of C. zeylanicum used in this study. It's qualified for Lipinski’s rules of five and can cross blood brain barrier. The protein targets were AChE, BACE1, and GSK-3. Molecular docking and visualization were performed using Avogadro, AutoDock 4.2 PyMol and Biovia Discovery Studio 2019. Results: In silico results show that the main phytochemical compounds of C. zeylanicum Blume essential oil have great potency as an AD drug. The best interaction model of the compound was shown by trans-cinnamyl acetate and coumaric acid. Although the binding energy of the compounds is lower than AD drugs (donepezil, rivastigmine, galantamine), the binding energy is not much different from rivastigmine and galantamine. Conclusion: The phytochemical compounds of C. zeylanicum Blume essential oil have an effect as a neuroprotective agent for AD and should be investigated in future research.