论文标题
SARS-COV-2的两个基于受体的策略的核内证据
In-Silico evidence for two receptors based strategy of SARS-CoV-2
论文作者
论文摘要
我们提出了一种新颖的数值方法，能够有效地确定蛋白质表面部分之间互补性的关系。根据2D Zernike多项式的分子ISO-电子密度表面的表示，这种创新和一般的程序可以快速和定量评估相互作用蛋白之间的几何形状互补性，而相互作用的蛋白质与以前的方法不可行。我们首先使用大量已知蛋白质复合物的数据集测试了该方法，该数据集在盲目识别结合位点的ROC曲线下获得了整体区域，然后将其应用于SARS-COV-2和人类细胞受体之间相互作用的特征。我们的结果表明，SARS-COV-2采用双重策略：除了已知与血管紧张素转化酶2的相互作用外，其尖峰蛋白还可以与上部气道中细胞的唾液酸受体相互作用。
We propose a novel numerical method able to determine efficiently and effectively the relationship of complementarity between portions of proteins surfaces. This innovative and general procedure, based on the representation of the molecular iso-electron density surface in terms of 2D Zernike polynomials, allows the rapid and quantitative assessment of the geometrical shape complementarity between interacting proteins, that was unfeasible with previous methods. We first tested the method with a large dataset of known protein complexes obtaining an overall area under the ROC curve of 0.76 in the blind recognition of binding sites and then applied it to investigate the features of the interaction between the Spike protein of SARS-Cov-2 and human cellular receptors. Our results indicate that SARS-CoV-2 uses a dual strategy: its spike protein could also interact with sialic acid receptors of the cells in the upper airways, in addition to the known interaction with Angiotensin-converting enzyme 2.
