A computational model for nucleation and growth of iron (II) oxide nanoparticle (IONP) in thermal plasma has been developed. A nondimensional form of the aerosol general dynamic equations (GDEs) along with a discrete volume sectional model assumption is used to numerically solve the coupled system of GDEs. The variation in supersaturation ratio and the mean particle diameter of IONPs with respect to temperature across the plasma reactor has been presented. The scatter plot showing the distribution of particle number density of certain size across the reactor chamber is shown. In silico molecular docking study was performed to reveal the putative interaction of the IONPs with severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) virus. The results revealed significant binding affinity of IONPs with 6LZG (spike receptor-binding domain complexed with its receptor ACE2) and 5RH4 (main protease) of SARS-COV-2 by forming hydrogen and hydrophobic bonds with nearby amino acid residues. The interactions of IONPs are associated with the conformational changes in the protein which could be used to treat and control SARS-CoV-2 infection.

中文翻译：

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热弧等离子体中氧化铁 (II) 纳米颗粒的成核和生长及其与 SARS-CoV-2 的相互作用研究：一种计算方法

已经开发了一种用于热等离子体中氧化铁 (II) 纳米粒子 (IONP) 成核和生长的计算模型。气溶胶通用动力学方程 (GDE) 的无量纲形式以及离散体积截面模型假设用于对 GDE 的耦合系统进行数值求解。过饱和比和 IONPs 的平均粒径随整个等离子体反应器温度的变化已经被提出。散点图显示了特定尺寸的粒子数密度在整个反应器室中的分布。进行了计算机分子对接研究，以揭示 IONP 与严重急性呼吸综合征冠状病毒-2 (SARS-CoV-2) 病毒的假定相互作用。结果表明，IONPs 通过与附近氨基酸残基形成氢键和疏水键，与 6LZG（与其受体 ACE2 复合的尖峰受体结合域）和 SARS-COV-2 的 5RH4（主要蛋白酶）具有显着的结合亲和力。IONP 的相互作用与可用于治疗和控制 SARS-CoV-2 感染的蛋白质的构象变化有关。