Background and objective

Coronavirus disease (COVID-19) is an ongoing pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to the incessant spread of the disease with substantial morbidity and mortality rates, there is an urgent demand for effective therapeutics and vaccines to control and diminish this pandemic. A critical step in the crosstalk between the virus and the host cell is the binding of SARS-CoV-2 spike protein to the angiotensin-converting enzyme 2 (ACE2) receptor present on the surface of the host cells. Hence, inhibition of this interaction could be a promising strategy to combat the SARS-CoV-2 infection.

Methods

Docking and Molecular Dynamics (MD) simulation studies revealed that designed peptide maintains their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2.

Results

We have designed a novel peptide that could inhibit SARS-CoV-2 spike protein interaction with ACE2, thereby blocking the cellular entry of the virus.

Conclusion

Our findings suggest that computationally developed inhibitory peptide may be developed as an anti-SARS-CoV-2 agent for the treatment of SARS-CoV-2 infection. We further plan to pursue the peptide in cell-based assays and eventually for clinical trials.

中文翻译：

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靶向SARS-CoV-2进入宿主细胞的潜在肽抑制剂的鉴定。

背景和目标

冠状病毒病（COVID-19）是由严重的急性呼吸系统综合症冠状病毒2（SARS-CoV-2）引起的大流行病。由于疾病的持续传播以及高发病率和高死亡率，迫切需要有效的治疗方法和疫苗来控制和减少这种大流行。病毒与宿主细胞之间串扰的关键步骤是SARS-CoV-2突突蛋白与宿主细胞表面存在的血管紧张素转化酶2（ACE2）受体的结合。因此，抑制这种相互作用可能是对抗SARS-CoV-2感染的有前途的策略。

方法

对接和分子动力学（MD）模拟研究表明，设计的肽可以维持其二级结构，并提供与SARS-CoV-2的高度特异性和稳定的结合（阻断）作用。

结果

我们设计了一种新型肽，可以抑制SARS-CoV-2穗蛋白与ACE2的相互作用，从而阻止病毒进入细胞。

结论

我们的发现表明，计算开发的抑制肽可能被开发为抗SARS-CoV-2感染的抗SARS-CoV-2药物。我们进一步计划在基于细胞的测定中追求该肽，并最终用于临床试验。