LQTAM, Goiás State University, GO, Brazil.
Chemistry Department, CDMF, LIEC, Federal University of São Carlos, São Carlos, Brazil.
J Biomol Struct Dyn. 2023 Apr;41(7):3042-3051. doi: 10.1080/07391102.2022.2045220. Epub 2022 Feb 26.
In this work, computational chemistry methods were used to study a silicon nanotube (SiH) 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 SiH 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 O and HO on the surface of SiH (SiH@O-HO) 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 SiH and SiH@OH-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 SiH 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.
在这项工作中，使用计算化学方法研究了硅纳米管（SiH）作为可能的抗 SARS-CoV-2 病毒活性。这种病毒是导致 COVID-19 疾病的原因。DFT 计算表明，SiH 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，具有高反应性。为了使纳米材料能够用作抗病毒剂，它们需要具有高反应性和高抑制常数值。因此，在 SiH 表面上进行了 O 和 HO 的吸附（SiH@O-HO）。在此过程中，形成和活化能分别为-51.63 和 16.62kcal/mol。分子对接计算表明，SiH 和 SiH@OH-OH 纳米管与 SARS-CoV-2 刺突蛋白的受体结合域结合良好，结合能分别为-11.83（Ki=2.13nM）和-11.13（Ki=6.99nM）kcal/mol。总体而言，本文的结果表明，SiH 纳米管是一种有潜力的候选物，可从反应性过程和/或 S 蛋白中的空间位阻来对抗 COVID-19。由 Ramaswamy H. Sarma 传达。
