Sugano Aki, Takaoka Yutaka, Kataguchi Haruyuki, Ohta Mika, Kimura Shigemi, Araki Masatake, Morinaga Yoshitomo, Yamamoto Yoshihiro
Center for Clinical Research, Toyama University Hospital, Toyama 930-0194, Japan.
Department of Medical Systems, Kobe University Graduate School of Medicine, Kobe 650-0017, Hyogo, Japan.
Microorganisms. 2022 Oct 21;10(10):2090. doi: 10.3390/microorganisms10102090.
Previously, we developed a mathematical model via molecular simulation analysis to predict the infectivity of six SARS-CoV-2 variants. In this report, we aimed to predict the relative risk of the recent new variants of SARS-CoV-2 based on our previous research. We subjected Omicron BA.4/5 and BA.2.75 variants of SARS-CoV-2 to the analysis to determine the evolutionary distance of the spike protein gene (S gene) of the variants from the Wuhan variant so as to appreciate the changes in the spike protein. We performed molecular docking simulation analyses of the spike proteins with human angiotensin-converting enzyme 2 (ACE2) to understand the docking affinities of these variants. We then compared the evolutionary distances and the docking affinities of these variants with those of the variants that we had analyzed in our previous research. As a result, BA.2.75 has both the highest docking affinity (ratio per Wuhan variant) and the longest evolutionary distance of the S gene from the Wuhan variant. These results suggest that BA.2.75 infection can spread farther than can infections of preexisting variants.
此前，我们通过分子模拟分析建立了一个数学模型，以预测六种新冠病毒变体的传染性。在本报告中，我们旨在基于之前的研究预测新冠病毒近期新变体的相对风险。我们对新冠病毒的奥密克戎BA.4/5和BA.2.75变体进行分析，以确定这些变体的刺突蛋白基因（S基因）与武汉变体的进化距离，从而了解刺突蛋白的变化。我们对刺突蛋白与人血管紧张素转换酶2（ACE2）进行分子对接模拟分析，以了解这些变体的对接亲和力。然后，我们将这些变体的进化距离和对接亲和力与我们之前研究中分析过的变体进行比较。结果显示，BA.2.75具有最高的对接亲和力（相对于武汉变体的比率），且其S基因与武汉变体的进化距离最长。这些结果表明，BA.2.75感染可能比现有变体的感染传播得更远。
