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聚化在与SARS-CoV-2结合方面优于硫酸相似物

Vinod Khatri^1,2, Nico Boback^1,3,4, Hassan Abdelwahab⁵

¹Freie Universität Berlin, Institute of Chemistry and Biochemistry, Takustr. 3, 14195, Berlin, Germany.

Small (Weinheim an der Bergstrasse, Germany)

|July 16, 2025

概括

聚化对SARS-CoV-2尖端蛋白的结合亲和力明显高于聚硫酸盐,显示出病毒复制的强烈抑制. 这项研究强调了sialosides作为对SARS-CoV-2有希望的抗病毒药物.

科学领域:

生物化学生物化学
病毒学病毒学
材料科学材料科学材料科学

背景情况:

已知多化和多硫酸盐与SARS-CoV-2尖端蛋白的受体结合域 (RBD) 相互作用.
缺乏对它们的结合亲和力和协同抗病毒作用的详细比较.

研究的目的:

为了合成和描述它们与SARS-CoV-2尖端蛋白的结合 afinities 的 polysialosides.
为了研究功能组 (sialo,sulfo,carboxyl) 在结合相互作用中的作用.
评估强大的聚化结合剂对抗SARS-CoV-2复制的抗病毒疗效.

主要方法:

基于树突性多糖醇的多化,多硫酸盐和多碳酸盐的合成.
微尺度热泳以确定与尖端蛋白和病毒颗粒的结合亲缘关系 (解离常数,K_d).
显式溶剂全原子分子动力学模拟和集体对接研究.
在体外抗病毒测试以测量SARS-CoV-2复制的抑制.

主要成果:

聚化物dPG₅₀₀SA_0.55和dPG₅₀₀SA_0.25表现出纳米分子结合亲缘关系 (K_d分别为4.78nm和10.85nm),结合力比聚硫酸盐类型强约500倍.
不同多元化合物中硫酸盐组的存在削弱了结合,而多碳酸类型的类似物没有结合.
分子动力学和对接显示,与硫酸盐相比,酸盐与SARS-CoV-2 RBD的相互作用更强.
最亲密的结合剂dPG₅₀₀SA_0.55,在0.5μm时抑制了SARS-CoV-2 (WT,D614G) 复制的速度高达98.6%.

结论:

化物与SARS-CoV-2 RBD的相互作用比硫酸盐的相互作用更强.
基于状多糖醇的多化是SARS-CoV-2复制的强有力的抑制剂.
这些发现确定了聚二化物作为抗病毒治疗SARS-CoV-2的有希望的候选人.

关键词:

模拟MDMD的模拟在SARS-CoV-2中.聚化的多种类型病毒结合病毒结合

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