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通过基于结构的虚拟查,SAR调查和生物评估来探索抗SARS-CoV-2和抗炎活性的双功能分子

Jiani Lu¹, Yingying He², Yaqi Li³

¹Shanghai Frontiers Science Center of TCM Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.

International journal of biological macromolecules

|December 9, 2024

概括

新的研究确定了Gnetol及其类似物是强大的抗病毒和抗炎化合物. 化合物39显示为开发针对SARS-CoV-2 3CLpro的新型冠状病毒疾病2019 (COVID-19) 治疗药物最有前途.

科学领域:

生物化学生物化学
药理学药理学是指药理学的学科.
药物发现药物发现药物发现

背景情况:

新出现的严重急性呼吸系统综合征冠状病毒2 (SARS-CoV-2) 变种挑战了疫苗和抗体的有效性.
新冠病毒病2019 (COVID-19) 与严重的炎症有关,需要新的抗病毒和抗炎治疗.

研究的目的:

为 COVID-19 治疗确定具有双抗病毒和抗炎性质的新型小分子.
选抗炎化合物以抑制SARS-CoV-23-chymotrypsin-like蛋白酶 (3CLpro) 的作用.

主要方法:

虚拟查2900个抗炎小分子对抗SARS-CoV-2 3CLpro.
在体外验证使用光共振能量转移 (FRET) 试验.
对化合物的抗病毒和抗炎活性进行结构修改和随后的测试.

主要成果:

格尼托尔显示出显著的SARS-CoV-2 3CLpro抑制.
来自Gnetol的化合物38和39表现出增强的抑制活性.
化合物39表现出强大的双抗病毒和抗炎作用,具有良好的蛋白酶选择性.

结论:

格尼托尔及其类似物代表了新型COVID-19疗法的有前途的领先候选人.
这项研究突出了发现双功能抗病毒和抗炎药物的可行策略.
化合物39显示了作为COVID-19治疗方法进一步开发的特殊潜力.

关键词:

这是一种抗炎症药物.双功能的分子分子.在 COVID-19 疫情中,在SARS-CoV-2 3CL (((pro) 中.虚拟选是一个虚拟的选.

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