Looking into mucormycosis coinfections in COVID-19 patients using computational analysis

IF 1.1 Q4 BIOPHYSICS AIMS Biophysics Pub Date : 2022-01-01 DOI:10.3934/biophy.2022007
I. Khater, A-E. F. Nassar
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引用次数: 1

Abstract

Mucormycosis infection may develop after using steroids treatment to improve the severely of the symptoms in coronavirus patients. The rising in the infection rate of mucormycosis has been noticed in patients after COVID-19 infection. To understand the high morbidity mucormycosis coinfection, the cell surface Glucose Regulated Protein 78 (CS-GRP78) was docked to the virus ACE2-SARS-CoV-2 RBD to create the ACE2-SARS-CoV-2 RBD-GRP78 complex which facilitates the virus entrance into the cell. The spore coat protein homolog 3 (CotH3) of mucormycosis was modeled and docked to the ACE2-SARS-CoV-2 RBD-GRP78 complex. The binding energies of CotH3 with RBD, ACE2, and GRP78 were calculated. The binding results show that GRP78 substrate-binding domain β weakly binds to the spike RBD combined with ACE2 of the spike RBD-ACE2 complex. Its main function is to stabilize the binding between RBD and ACE2, while CotH3 has a strong affinity for the SARS-CoV-2 RBD, but not for ACE2 or GRP78. The CotH3 appeared to have the same affinity to RBD in the SARS-CoV-2 lineages with some preference to the lineage B.1.617.2 (Delta variant). The complex design illustrates that the coat protein of the fungi is more likely linked to the spike protein of the SARS-CoV-2 virus, which would explain the increased mortality mucormycosis coinfections in COVID-19 patients.
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应用计算分析研究COVID-19患者毛霉菌病合并感染
冠状病毒患者在使用类固醇治疗以改善症状严重程度后可能发生毛霉病感染。在COVID-19感染后的患者中,毛霉病的感染率有所上升。为了了解毛霉菌病合并感染的高发病率,将细胞表面葡萄糖调节蛋白78 (CS-GRP78)与ACE2-SARS-CoV-2 RBD对接,形成ACE2-SARS-CoV-2 RBD- grp78复合体,促进病毒进入细胞。建立毛霉病孢子外壳蛋白同源物3 (CotH3)模型,并与ACE2-SARS-CoV-2 RBD-GRP78复合物对接。计算CotH3与RBD、ACE2、GRP78的结合能。结合结果表明,GRP78底物结合结构域β与刺突RBD-ACE2复合物的刺突RBD结合ACE2弱结合。其主要功能是稳定RBD与ACE2的结合,而CotH3对SARS-CoV-2 RBD具有较强的亲和力,但对ACE2和GRP78没有亲和力。CotH3在SARS-CoV-2谱系中似乎与RBD具有相同的亲和力,但对B.1.617.2谱系(Delta变体)有一定的偏好。这种复杂的设计表明,真菌的外壳蛋白更有可能与SARS-CoV-2病毒的刺突蛋白有关,这可以解释COVID-19患者中毛霉病合并感染死亡率增加的原因。
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来源期刊
AIMS Biophysics
AIMS Biophysics BIOPHYSICS-
CiteScore
2.40
自引率
20.00%
发文量
16
审稿时长
8 weeks
期刊介绍: AIMS Biophysics is an international Open Access journal devoted to publishing peer-reviewed, high quality, original papers in the field of biophysics. We publish the following article types: original research articles, reviews, editorials, letters, and conference reports. AIMS Biophysics welcomes, but not limited to, the papers from the following topics: · Structural biology · Biophysical technology · Bioenergetics · Membrane biophysics · Cellular Biophysics · Electrophysiology · Neuro-Biophysics · Biomechanics · Systems biology
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