针对严重急性呼吸综合征冠状病毒2刺突蛋白的结合物设计：计算机模拟视角
Binder design for targeting SARS-CoV-2 spike protein: An in silico perspective.
作者信息
Etemadi Ali, Moradi Hamid Reza, Mohammadian Farideh, Karimi-Jafari Mohammad Hossein, Negahdari Babak, Asgari Yazdan, Mazloomi Mohammadali
机构信息
Medical Biotechnology Department, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences (TUMS), Tehran, Iran.
Department of Medical Biotechnology, Faculty of Advanced Medical Sciences, Tabriz University of Medical Sciences, Tabriz, Iran.
出版信息
Gene Rep. 2022 Mar;26:101452. doi: 10.1016/j.genrep.2021.101452. Epub 2021 Nov 26.
INTRODUCTION
The COVID-19 pandemic is now affecting all people around the world and getting worse. New antiviral medications are desperately needed other than the few approved medications that have shown no promising efficacy so far.
METHODS
Here we report three blocking binders for targeting SARS-CoV-2 spike protein to block the interaction between the spike protein on the SARS-CoV-2 and the angiotensin-converting enzyme 2 (ACE2) receptors, responsible for viral homing into the alveolar epithelium type II cells (AECII).
RESULTS
The design process is based on the collected natural scaffolds and using Rosetta interface for designing the binders.
CONCLUSION
Based on the structural analysis, three binders were selected, and the results showed that they might be promising as new therapeutic targets for blocking COVID-19.
引言
新冠疫情目前正在影响全世界所有人，且情况日益恶化。除了目前已批准的几种药物疗效不佳外，迫切需要新的抗病毒药物。
方法
在此我们报告三种靶向严重急性呼吸综合征冠状病毒2（SARS-CoV-2）刺突蛋白的阻断性结合物，以阻断SARS-CoV-2上的刺突蛋白与血管紧张素转换酶2（ACE2）受体之间的相互作用，该受体负责病毒归巢至II型肺泡上皮细胞（AECII）。
结果
设计过程基于收集到的天然支架，并使用Rosetta界面来设计结合物。
结论
基于结构分析，选择了三种结合物，结果表明它们有望成为阻断新冠病毒的新治疗靶点。
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