神经退行性疾病药物发现中的计算方法概览》(A Survey on Computational Methods in Drug Discovery for Neurodegenerative Diseases)。

IF 4.8 2区 生物学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Biomolecules Pub Date : 2024-10-19 DOI:10.3390/biom14101330
Caterina Vicidomini, Francesco Fontanella, Tiziana D'Alessandro, Giovanni N Roviello
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引用次数: 0

摘要

目前,由于出生率下降和预期寿命延长,世界人口的年龄结构正在发生变化。因此,全世界的医生不得不治疗越来越多的老年疾病,其中神经系统疾病占了很大一部分。在这种情况下,迫切需要发现新的治疗方法来对抗神经退化对人类健康的影响,而计算科学对于更有效地发现神经药物具有举足轻重的作用。对参与神经系统发病机制的受体和其他生物大分子的分子结构的了解,有助于设计新分子作为潜在药物,用于防治与社会高度相关的疾病,如痴呆症、阿尔茨海默病(AD)和帕金森病(PD)等。然而,由于缺乏有关替代方法优缺点的综合指南,这一领域变得支离破碎、互不关联,从而错失了提高性能和成功应用的机会。本综述旨在总结一些基于神经药物开发计算方法的最具创新性的策略。特别是综述了分子对接和人工智能在配体和靶点新药设计中的最新应用和先进水平,强调了在神经退行性疾病的神经药物发现中硅学方法的关键作用。
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A Survey on Computational Methods in Drug Discovery for Neurodegenerative Diseases.

Currently, the age structure of the world population is changing due to declining birth rates and increasing life expectancy. As a result, physicians worldwide have to treat an increasing number of age-related diseases, of which neurological disorders represent a significant part. In this context, there is an urgent need to discover new therapeutic approaches to counteract the effects of neurodegeneration on human health, and computational science can be of pivotal importance for more effective neurodrug discovery. The knowledge of the molecular structure of the receptors and other biomolecules involved in neurological pathogenesis facilitates the design of new molecules as potential drugs to be used in the fight against diseases of high social relevance such as dementia, Alzheimer's disease (AD) and Parkinson's disease (PD), to cite only a few. However, the absence of comprehensive guidelines regarding the strengths and weaknesses of alternative approaches creates a fragmented and disconnected field, resulting in missed opportunities to enhance performance and achieve successful applications. This review aims to summarize some of the most innovative strategies based on computational methods used for neurodrug development. In particular, recent applications and the state-of-the-art of molecular docking and artificial intelligence for ligand- and target-based approaches in novel drug design were reviewed, highlighting the crucial role of in silico methods in the context of neurodrug discovery for neurodegenerative diseases.

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来源期刊
Biomolecules
Biomolecules Biochemistry, Genetics and Molecular Biology-Molecular Biology
CiteScore
9.40
自引率
3.60%
发文量
1640
审稿时长
18.28 days
期刊介绍: Biomolecules (ISSN 2218-273X) is an international, peer-reviewed open access journal focusing on biogenic substances and their biological functions, structures, interactions with other molecules, and their microenvironment as well as biological systems. Biomolecules publishes reviews, regular research papers and short communications.  Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.
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