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基于香棕(Borassus flabellifer Linn.)的阿尔茨海默病相关酶的计算机分子对接研究方法

In Silico Molecular Docking Approach Against Enzymes Causing Alzheimer's Disease Using Borassus flabellifer Linn.

机构信息

School of Life Sciences, B. S. Abdur Rahman Crescent Institute of Science & Technology, Vandalur, Chennai, India.

出版信息

Appl Biochem Biotechnol. 2022 Apr;194(4):1804-1813. doi: 10.1007/s12010-021-03779-3. Epub 2022 Jan 11.

DOI:10.1007/s12010-021-03779-3
PMID:35013923
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8747846/
Abstract

Alzheimer's disease is a life-threatening neurodegenerative disorder. About 50 million people across the globe are affected by this disease. At final stages, this disease causes patients to lose cognitive ability, memory, and brain cells to the point of being totally dependent on other individuals for livelihood. The incidence of this disease is increasing across the world in the recent years, making the need of a better drug an urgency. Existing drugs show various side effects and natural sources of medicinal drugs are being explored. In this study, we explore the activity of natural compounds isolated through GC-MS analysis from the haustoria of palmyra palm against two major Alzheimer's disease-causing enzymes, β-secretase and acetylcholinesterase. The binding affinity of these compounds against the target proteins and their pharmacokinetic properties were checked. Among the 37 compounds docked, 5 compounds showed good binding affinity and pharmacokinetic properties. These natural compounds showed a potential as a drug against Alzheimer's disease. Further research is needed to study the synergistic activity of the compounds in live cells.

摘要

阿尔茨海默病是一种危及生命的神经退行性疾病。全球约有 5000 万人受到这种疾病的影响。在疾病的晚期,这种疾病会导致患者失去认知能力、记忆力和脑细胞,以至于完全依赖他人维持生计。近年来,这种疾病在全球的发病率不断上升,因此急需更好的药物。现有的药物显示出各种副作用,人们正在探索天然药物的来源。在这项研究中,我们通过气相色谱-质谱分析从棕榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈榈

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/60e4d084db6f/12010_2021_3779_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/1b9abd68bacf/12010_2021_3779_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/f5687a768322/12010_2021_3779_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/60e4d084db6f/12010_2021_3779_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/1b9abd68bacf/12010_2021_3779_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/f5687a768322/12010_2021_3779_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f2b/8747846/60e4d084db6f/12010_2021_3779_Fig3_HTML.jpg

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Tanshinone IIA: A phytochemical as a promising drug candidate for neurodegenerative diseases.丹参酮 IIA:一种有前途的神经退行性疾病药物候选物的植物化学物质。
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