Identification of Potential ACE2-Derived Peptide Mimetics in SARS-CoV-2 Omicron Variant Therapeutics using Computational Approaches,The Journal of Physical Chemistry Letters

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Identification of Potential ACE2-Derived Peptide Mimetics in SARS-CoV-2 Omicron Variant Therapeutics using Computational Approaches
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2022-08-05 , DOI: 10.1021/acs.jpclett.2c01155
Stanly Paul ₁ , Swathi Nadendla ₂ , M Elizabeth Sobhia ₂

Affiliation

The COVID-19 pandemic has become a global health challenge because of the emergence of distinct variants. Omicron, a new variant, is recognized as a variant of concern (VOC) by the World Health Organization (WHO) because of its higher mutations and accelerated human infection. The infection rate is strongly dependent on the binding rate of the receptor binding domain (RBD) against human angiotensin converting enzyme-2 (ACE2^human) receptor. Inhibition of protein–protein (RBDs^{(SARS-CoV-2/omicron)}-ACE2^human) interaction has been already proven to inhibit viral infection. We have systematically designed ACE2^human-derived peptides and peptide mimetics that have high binding affinity toward RBD^omicron. Our peptide mutational analysis indicated the influence of canonical amino acids on the peptide binding process. Herein, efforts have been made to explore the atomistic details and events of RBDs^{(SARS-CoV-2/omicron)}-ACE2^human interactions by using molecular dynamics simulation. Our studies pave a path for developing therapeutic peptidomimetics against omicron.

中文翻译：

使用计算方法鉴定 SARS-CoV-2 Omicron 变异疗法中潜在的 ACE2 衍生肽模拟物

由于不同变体的出现，COVID-19 大流行已成为全球健康挑战。新变种Omicron因其突变率较高、人类感染速度加快，被世界卫生组织（WHO）认定为关注变种（VOC）。感染率很大程度上取决于受体结合域 (RBD) 对人血管紧张素转换酶 2 (ACE2 ^human ) 受体的结合率。抑制蛋白质-蛋白质（RBDs ^{(SARS-CoV-2/omicron)} -ACE2 ^human）相互作用已被证明可以抑制病毒感染。我们系统地设计了 ACE2^人源肽和肽模拟物，它们对 RBD ^omicron具有高结合亲和力。我们的肽突变分析表明了典型氨基酸对肽结合过程的影响。在此，我们努力通过分子动力学模拟来探索 RBD ^{（SARS-CoV-2/omicron）} -ACE2^{人类相互作用的原子细节和事件。}我们的研究为开发针对 omicron 的治疗性肽模拟物铺平了道路。

更新日期：2022-08-05

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