摘要
最近,最后一种分离的人类β冠状病毒SARS-CoV-2引发的大流行彻底改变了对病毒性肺炎发病机制的现代认识。由于缺乏特定的抗病毒药物,以及需要为能够治疗这种新型疾病的新的抗病毒药物开展充分的研究,人们迅速采取了三种不同的研究途径。第一个目标是测试已经在治疗中使用的抗病毒分子,其作用机制指向具有复制或吸附功能的病毒蛋白;第二,重新定位具有已知药理活性的分子,各种化学研究已经准备好,试图找到新的和特定的病毒靶点;第三,是寻找天然来源的分子,以证明特定的抗冠状病毒活性。许多天然和合成物质的数据库已被用于鉴定各种病毒靶标的有效抑制剂。计算机辅助药物设计领域似乎对识别SARS-CoV-2抑制剂很有希望和有用;因此,不同的基于结构和配体的计算方法已被用于它们的识别。本文对近年来在应用计算化学领域中发现具有抗病毒活性的天然分子进行了深入分析。此外,我们还对一些具有最佳假设抗sars - cov -2活性的分子进行了关键的功能性选择,以供进一步的生物试验研究。
关键词: SARS-CoV-2,计算化学,天然化合物抑制剂,covid的天然化合物,交叉受精,分子建模数据。
Current Medicinal Chemistry
Title:Natural Substances in the Fight of SARS-CoV-2: A Critical Evaluation Resulting from the Cross-Fertilization of Molecular Modeling Data with the Pharmacological Aspects
Volume: 28 Issue: 40
关键词: SARS-CoV-2,计算化学,天然化合物抑制剂,covid的天然化合物,交叉受精,分子建模数据。
摘要: The recent pandemic due to SARS-CoV-2, the last isolated human betacoronavirus, has revolutionized modern knowledge of the pathogenesis of viral pneumonia. The lack of specific antiviral drugs and the need to develop adequate research for new antiviral drugs capable of treating this new form of the disease undertook three different research paths quickly. The first one is aimed to test antiviral molecules already present in therapeutic use, with a mechanism of action directed towards viral proteins functional to replication or adsorption; the second one, it is the repositioning of molecules with known pharmacological activity for which various chemistry studies have been prepared in an attempt to find new and specific viral targets; the third, it is the search for molecules of natural origin for which to demonstrate a specific anti-coronavirus activity. Many databases of natural and synthetic substances have been used for the identification of potent inhibitors of various viral targets. The field of computer-aided drug design seems to be promising and useful for the identification of SARS-CoV-2 inhibitors; hence, different structure- and ligand- based computational approaches have been used for their identification. This review analyzes in-depth and critically the most recent publications in the field of applied computational chemistry to find out molecules of natural origin with potent antiviral activity. Furthermore, a critical and functional selection of some molecules with the best hypothetical anti-SARS-CoV-2 activity is made for further studies by biological tests.
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Natural Substances in the Fight of SARS-CoV-2: A Critical Evaluation Resulting from the Cross-Fertilization of Molecular Modeling Data with the Pharmacological Aspects, Current Medicinal Chemistry 2021; 28 (40) . https://dx.doi.org/10.2174/0929867328666210614114032
DOI https://dx.doi.org/10.2174/0929867328666210614114032 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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