Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela, 15782 Santiago de Compostela, Spain.
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007Porto, Portugal.
Curr Top Med Chem. 2021;21(25):2245-2257. doi: 10.2174/1568026621666211011101429.
Computer-aided design of new drugs is an exponentially growing field, especially in the last decade. The support of theoretical tools may accelerate the drug discovery process, which is a long and very expensive journey. Tools as QSAR and docking calculations are on the top of the list for helping medicinal chemists to find more potent and selective molecules as potential leads for facing challenging diseases. Coumarins have been an important source of inspiration for the design of new drugs. Due to their chemical properties and their affinity to some targets, special attention has been paid to their role against neurodegenerative diseases. Therefore, the authors provide an overview of the scientific reports describing the research and development of new drug design tools supporting the discovery of coumarins as enzymatic inhibitors or receptor ligands involved in these diseases. This review emphasizes the rationale behind the design of new drug candidates, and particular attention is paid to the search for new leads over the last 10 years. QSAR and docking studies are discussed, as well as new technologies applied for the research in this field. The manuscripts discussed in this review have been collected from multiple electronic databases, including Pubmed, SciFinder, and Mendeley.
计算机辅助药物设计是一个呈指数级增长的领域，尤其是在过去十年中。理论工具的支持可能会加速药物发现过程，这是一个漫长而非常昂贵的过程。QSAR 和对接计算等工具被列为帮助药物化学家寻找更有效和选择性的分子作为潜在的针对挑战性疾病的先导化合物的首选。香豆素一直是设计新药的重要灵感来源。由于其化学性质及其对某些靶点的亲和力，人们特别关注它们在治疗神经退行性疾病方面的作用。因此，作者提供了对描述新药物设计工具研究和开发的科学报告的概述，这些工具支持将香豆素作为参与这些疾病的酶抑制剂或受体配体进行发现。本综述强调了设计新候选药物的基本原理，并特别关注过去 10 年中寻找新的先导化合物。讨论了 QSAR 和对接研究，以及应用于该领域研究的新技术。本文综述中讨论的手稿是从多个电子数据库中收集的，包括 Pubmed、SciFinder 和 Mendeley。
