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人类ACE2正义序列对SARS-CoV-2 RBD域表现出更好的结合亲和力:对药物设计的影响

Lena Mahmoudi Azar¹, Muhammed Miran Öncel¹, Elif Karaman^1,2

¹Beykoz Institute of Life Sciences and Biotechnology, Bezmialem Vakif University, Istanbul 34820, Turkiye.

Computational and structural biotechnology journal

|September 6, 2023

概括

研究人员通过计算选天然的ACE2基因对象,确定了抑制SARS-CoV-2的新. 来自Nipponia nippon的比人类ACE2具有明显更高的结合亲和力,验证了这种方法用于发现病毒抑制剂.

科学领域:

生物化学生物化学
计算生物学计算生物学
病毒学病毒学

背景情况:

病毒进入,如SARS-CoV-2感染,取决于病毒的受体结合域 (RBD) 和宿主细胞组件,如血管酶转化酶-2 (ACE2) 之间的相互作用.
识别能够竞争性抑制这种相互作用的酸对于开发抗病毒疗法至关重要.

研究的目的:

通过计算识别和实验验证人体ACE2的自然正方体,它们与SARS-CoV-2 RBD具有很高的结合亲和力.
评估这些作为SARS-CoV-2抑制剂的潜力.

主要方法:

一个相似性搜索确定了624个天然的ACE2正义.
分子对接根据结合亲和力选和排列.
分子动力学模拟评估了排名第一的复合物的稳定性.
表面等离子体共振 (SPR) 实验验证了所选的结合亲缘关系.

主要成果:

来自*Nipponia nippon*的呈现出最高预测的结合亲和力 (-14 kcal/mol),并通过MD模拟证实稳定性 (-12.3 kcal/mol).
SPR验证显示, *Nipponia nippon* 与人类 ACE2 参考相比,具有 267-538 倍更高的结合亲和力.
在测试的中,人类的ACE2表现出最弱的结合亲和力 (Kd为318-441 pM).

结论:

自然的ACE2基因组,特别是来自*Nipponia nippon*,可以作为SARS-CoV-2 RBD结合的强有力的抑制剂.
计算和实验方法对于发现针对病毒标的生物类似抑制是有效的.
经过验证的需要进一步研究针对SARS-CoV-2和其他病毒感染的治疗潜力.

关键词:

在ACE2中,ACE2是ACE2.以及SARS-CoV-2病毒.结合性亲缘关系是一种结合性亲缘关系.生物类似物是什么意思在这里,我们可以看到COVID COVID COVID.停靠对接停靠对接药物药物药物药物药物抑制性酸是一种抑制性酸.分子动力学分子动力学表面等离子体共振 (SPR) 是一种病毒病毒病毒

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