杜利辛通过阻断RBD和ACE2之间的接口来干扰SARS-CoV-2变种感染
Lei Xie1, Sai Shi1, Lin Cheng2
1Frontiers Science Center for Synthetic Biology (Ministry of Education), Tianjin Key Laboratory of Function and Application of Biological Macromolecular Structures, School of Life Sciences, Tianjin University, Tianjin 300072, China.
International journal of biological macromolecules
|October 17, 2023
概括
传统中医药化合物显示出对抗SARS-CoV-2变种的承诺. 杜利辛有效地通过向病毒入口来中和原始,三角洲和Omicron菌株,帮助未来的药物开发.
科学领域:
- 病毒学 病毒学
- 药物发现 药物发现 药物发现
- 计算化学计算化学
背景情况:
- 新兴的SARS-CoV-2变种,如德尔塔和奥米克朗,由于对现有疫苗和抗病毒药物的部分耐药性,造成全球健康风险.
- 开发新的抗病毒策略对于对抗不断发展的病毒威胁至关重要.
研究的目的:
- 为了确定潜在的抗病毒药物,针对SARS-CoV-2尖端蛋白和人类ACE2受体之间的相互作用.
- 为了研究SARS-CoV-2变异的进化趋势,涉及到尖端蛋白-ACE2相互作用.
主要方法:
- 传统中医药 (TCM) 单体对ACE2受体结合域 (RBD) 接口进行虚拟查.
- 活病毒中和试验测定抗病毒活性.
- 对药物向相互作用的计算分析.
主要成果:
- 虚拟查发现了9种潜在的TCM单体,针对ACE2-RBD结合接口.
- 杜利辛对SARS-CoV-2 (原始,三角形,欧米克龙) 具有显著的抗病毒活性,IC50值在18.2至33.3μM之间.
- 计算研究揭示了多利辛通过π-π和静电相互作用对RBD的坚持.
结论:
- 杜利辛是向病毒入侵和打击SARS-CoV-2变种的有希望的候选人.
- 这一发现支持开发新的变种特异性药物,并加强对未来病毒爆发的准备.
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