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首页> 外文期刊>Journal of Nuclear Physics, Material Sciences, Radiation and Applications >Receptor Binding Domain (RBD) Structural Susceptibility in the SARS-CoV-2 Virus Spike Protein Exposed to a Pulsed Electric Field
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Receptor Binding Domain (RBD) Structural Susceptibility in the SARS-CoV-2 Virus Spike Protein Exposed to a Pulsed Electric Field

机译：受体结合结构域（RBD）SARS-COV-2病毒穗蛋白在暴露于脉冲电场的情况下的结构易感性

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SARS-CoV-2 is responsible for causing the Coronavirus disease 2019 (COVID-19) pandemic, which has so far infected more than thirty million people and caused almost a million deaths. For this reason, it has been a priority to stop the transmission of the outbreak through preventive measures, such as surface disinfection, and to establish bases for the design of an effective disinfection technique without chemical components. In this study, we performed in silico analysis to identify the conformational alterations of the SARS-CoV-2 Spike Receptor Binding Domain (RBD) caused by the effect of a pulsed electric field at two different intensities. We found that both stimuli, especially the one with the highest angular frequency and amplitude, modified the electrical charge distribution in the RBD surface and the number of hydrogen bonds. Moreover, the secondary structure was significantly affected, with a decrease of the structured regions, particularly the regions with residues involved in recognizing and interacting with the receptor ACE2. Since many regions suffered conformational changes, we calculated RMSF and ΔRMSF to identify the regions and residues with larger fluctuations and higher flexibility. We found that regions conformed by 353-372, 453-464, and 470-490 amino acid residues fluctuate the most, where the first is considered a therapeutic target, and the last has alreadybeen characterized for its flexibility. Our results indicate that a pulsed electric field can cause loss of stability in the Spike-RBD, and we were able to identify the vulnerable sites to be used as a starting point for the development of viral inhibition or inactivation mechanisms.
机译：SARS-COV-2负责导致冠状病毒疾病2019（Covid-19）大流行，这迄今为止感染了超过三万人，并造成了近一百万人死亡。因此，通过预防性措施，例如表面消毒等，并建立了无需化学成分的有效消毒技术的基础，这是一个优先考虑爆发。在该研究中，我们在硅分析中进行，以识别由脉冲电场在两种不同强度下的效果引起的SARS-COV-2尖峰受体结合结构域（RBD）的构象改变。我们发现，两个刺激，尤其是具有最高角度频率和幅度的刺激，修改了RBD表面中的电荷分布和氢键的数量。此外，二次结构受到显着影响，结构化区域减少，特别是与参与的残留物的区域与受体ACE2识别和相互作用。由于许多区域遭受了构象变化，因此我们计算了RMSF和ΔRMSF以识别具有较大波动和更高的灵活性的区域和残留物。我们发现，符合353-372,453-464和470-490个氨基酸残基的区域最多波动，其中第一是被认为是治疗靶标，并且最后已经具有其灵活性的特征。我们的结果表明，脉冲电场可能导致尖峰-RBD中的稳定性损失，并且我们能够识别易受伤害的位点，以用作病毒抑制或灭活机制的发展的起点。

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