微尺度热泳
富勒烯
生物物理学
部分
疏水效应
病毒
分子动力学
化学
血浆蛋白结合
生物
立体化学
生物化学
病毒学
有机化学
计算化学
作者
Taylor M. Page,Chuanxiong Nie,Lenard Neander,Tatyana L. Povolotsky,Anindita Sahoo,Philip Nickl,Julia M. Adler,Obida Bawadkji,Jörg Radnik,Katharina Achazi,Kai Ludwig,Daniel Lauster,Roland R. Netz,Jakob Trimpert,Benedikt B. Kaufer,Rainer Haag,Ievgen S. Donskyi
出处
期刊:Small
[Wiley]
日期:2023-01-18
卷期号:19 (15)
被引量:3
标识
DOI:10.1002/smll.202206154
摘要
As virus outbreaks continue to pose a challenge, a nonspecific viral inhibitor can provide significant benefits, especially against respiratory viruses. Polyglycerol sulfates recently emerge as promising agents that mediate interactions between cells and viruses through electrostatics, leading to virus inhibition. Similarly, hydrophobic C60 fullerene can prevent virus infection via interactions with hydrophobic cavities of surface proteins. Here, two strategies are combined to inhibit infection of SARS-CoV-2 variants in vitro. Effective inhibitory concentrations in the millimolar range highlight the significance of bare fullerene's hydrophobic moiety and electrostatic interactions of polysulfates with surface proteins of SARS-CoV-2. Furthermore, microscale thermophoresis measurements support that fullerene linear polyglycerol sulfates interact with the SARS-CoV-2 virus via its spike protein, and highlight importance of electrostatic interactions within it. All-atom molecular dynamics simulations reveal that the fullerene binding site is situated close to the receptor binding domain, within 4 nm of polyglycerol sulfate binding sites, feasibly allowing both portions of the material to interact simultaneously.
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