Abstract：
In this work, computational chemistry methods were used to study a silicon nanotube (Si192H16) as possible virucidal activity against SARS-CoV-2. This virus is responsible for the COVID-19 disease. DFT calculations showed that the structural parameters of the Si192H16 nanotube are in agreement with the theoretical/experimental parameters reported in the literature. The low energy gap value (0.29 eV) shows that this nanotube is a semiconductor and exhibits high reactivity. For nanomaterials to be used as virucides, they need to have high reactivity and high inhibition constant values. Therefore, the adsorption of 3O2 and H2O on the surface of Si192H16 (Si192H16@O2-H2O) was performed. In this process, the formation and activation energies were -51.63 and 16.62 kcal/mol, respectively. Molecular docking calculations showed that the Si192H16 and Si192H16@O2H-OH nanotubes bind favorably on the receptor-binding domain of the SARS-CoV-2 spike protein with binding energy of -11.83 (Ki = 2.13 nM) and -11.13 (Ki = 6.99 nM) kcal/mol, respectively. Overall, the results obtained herein indicate that the Si192H16 nanotube is a potential candidate to be used against COVID-19 from reactivity process and/or steric impediment in the S-protein.Communicated by Ramaswamy H. Sarma.
摘要：
在这项工作中,使用计算化学方法研究了硅纳米管（Si192H16）对SARS-CoV-2的可能杀病毒活性。这种病毒是导致COVID-19疾病的原因。DFT计算表明，Si192H16纳米管的结构参数与文献中报道的理论/实验参数一致。低能隙值(0.29eV)表明该纳米管是半导体并表现出高反应性。对于用作杀病毒剂的纳米材料，它们需要具有高反应性和高抑制恒定值。因此,进行了3O2和H2O在Si192H16（Si192H16@O2-H2O）表面的吸附。在这个过程中,形成能和活化能分别为-51.63和16.62kcal/mol，分别。分子对接计算表明，Si192H16和Si192H16@O2H-OH纳米管有利地结合在SARS-CoV-2刺突蛋白的受体结合域上，结合能为-11.83（Ki=2.13nM）和-11.13（Ki=6.99nM）kcal/mol，分别。总的来说,本文获得的结果表明，Si192H16纳米管是一种潜在的候选物，可用于对抗COVID-19，原因是S蛋白的反应性过程和/或空间位阻。由RamaswamyH.Sarma沟通。
