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基于天然产物的计算机辅助药物设计方法在阿尔茨海默病药物研究中的应用。

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer's Disease.

机构信息

Postgraduate Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, João Pessoa-PB, Brazil.

Lauro Wanderley University Hospital (HULW), Health Sciences Center, Federal University of Paraíba, João Pessoa-PB, Brazil.

出版信息

Curr Neuropharmacol. 2022;20(5):857-885. doi: 10.2174/1570159X19666211005145952.

Abstract

Natural products are compounds isolated from plants that provide a variety of lead structures for the development of new drugs by the pharmaceutical industry. The interest in these substances increases because of their beneficial effects on human health. Alzheimer's disease (AD) affects occur in about 80% of individuals aged 65 years. AD, the most common cause of dementia in elderly people, is characterized by progressive neurodegenerative alterations, as decrease of cholinergic impulse, increased toxic effects caused by reactive oxygen species and the inflammatory process that the amyloid plaque participates. In silico studies is relevant in the process of drug discovery; through technological advances in the areas of structural characterization of molecules, computational science and molecular biology have contributed to the planning of new drugs used against neurodegenerative diseases. Considering the social impairment caused by an increased incidence of disease and that there is no chemotherapy treatment effective against AD; several compounds are studied. In the researches for effective neuroprotectants as potential treatments for Alzheimer's disease, natural products have been extensively studied in various AD models. This study aims to carry out a literature review with articles that address the in silico studies of natural products aimed at potential drugs against Alzheimer's disease (AD) in the period from 2015 to 2021.

摘要

天然产物是从植物中分离出来的化合物,为制药行业开发新药提供了多种先导结构。由于它们对人类健康的有益影响,人们对这些物质的兴趣日益增加。阿尔茨海默病(AD)影响约 65 岁的人群中 80%的人。AD 是老年人最常见的痴呆症病因,其特征是进行性神经退行性改变,如胆碱能冲动减少、由活性氧引起的毒性作用增加以及淀粉样斑块参与的炎症过程。计算机辅助药物设计在药物发现过程中具有重要意义;通过分子结构表征、计算科学和分子生物学等领域的技术进步,有助于规划针对神经退行性疾病的新药。考虑到疾病发病率增加导致的社会障碍,并且针对 AD 没有有效的化学疗法;因此正在研究几种化合物。在寻找有效的神经保护剂作为治疗阿尔茨海默病的潜在方法的研究中,天然产物已在各种 AD 模型中得到广泛研究。本研究旨在对 2015 年至 2021 年期间针对阿尔茨海默病(AD)的潜在药物的天然产物的计算机辅助研究进行文献综述。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ec2b/9881095/471d3ac1dbbf/CN-20-857_F1.jpg

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