靶向严重急性呼吸综合征冠状病毒2刺突蛋白的新型拟肽的基于结构的设计
Structure-Based Design of Novel Peptidomimetics Targeting the SARS-CoV-2 Spike Protein.
作者信息
Alagumuthu Manikandan, Rajpoot Sajjan, Baig Mirza S
机构信息
Discipline of Biosciences and Biomedical Engineering (BSBE), Indian Institute of Technology Indore (IITI), Indore, MP 453552 India.
出版信息
Cell Mol Bioeng. 2020 Oct 13;14(2):177-185. doi: 10.1007/s12195-020-00658-5. eCollection 2021 Apr.
PURPOSE
SARS-CoV-2 is a SARS-like novel coronavirus strain first identified in December 2019 in Wuhan, China. The virus has since spread globally, resulting in the current ongoing coronavirus disease 19 (COVID-19) pandemic. SARS-CoV-2 spike protein is a critical factor in the COVID-19 pathogenesis interactions with the host cell angiotensin-converting enzyme 2 (ACE2) PD domain. Worldwide, numerous efforts are being made to combat COVID19. In the current study, we identified potential peptidomimetics against the SARS-CoV-2 spike protein.
METHODS
We utilized the information from ACE2-SARS-CoV-2 binary interactions, and based on crucial interacting interface residues, novel peptidomimetics were designed.
RESULTS
Top scoring peptidomimetics were found to bind at the ACE2 binding site of the receptor-binding domain (RBD) of SARS-CoV-2 spike protein.
CONCLUSIONS
The current studies could pave the way for further investigations of these novel and potent compounds against the SARS-CoV-2.
目的
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是一种类似SARS的新型冠状病毒毒株，于2019年12月在中国武汉首次发现。此后，该病毒在全球范围内传播，导致了当前正在进行的冠状病毒病19（COVID-19）大流行。SARS-CoV-2刺突蛋白是COVID-19发病机制中与宿主细胞血管紧张素转换酶2（ACE2）的PD结构域相互作用的关键因素。在全球范围内，人们正在做出许多努力来对抗COVID-19。在本研究中，我们鉴定了针对SARS-CoV-2刺突蛋白的潜在拟肽。
方法
我们利用了ACE2-SARS-CoV-2二元相互作用的信息，并基于关键的相互作用界面残基设计了新型拟肽。
结果
发现得分最高的拟肽在SARS-CoV-2刺突蛋白受体结合结构域（RBD）的ACE2结合位点处结合。
结论
当前的研究可为进一步研究这些针对SARS-CoV-2的新型强效化合物铺平道路。
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