Binding of synthetic carbohydrate receptors to enveloped virus glycans: Insights from molecular dynamics simulations.
Binding of synthetic carbohydrate receptors to enveloped virus glycans: Insights from molecular dynamics simulations.
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DOI：
10.1016/j.carres.2022.108574
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发表时间：
2022-08
影响因子：
3.1
通讯作者：
中科院分区：
文献类型：
--
作者：
包膜聚糖能否成为阻止病毒大流行的目标？本文通过分子动力学模拟研究了10种合成碳水化合物受体（SCRs）与33种n -聚糖之间的结合，这些n -聚糖最常存在于包膜病毒（包括寨卡病毒和SARS-CoV-2）的表面。基于这些模拟得出的关联商，我们将scr分类为弱结合物、混杂结合物和选择性结合物。SCR几乎完全结合在Man3GlcNAc2核心，这是所有n -聚糖共同的，但SCR⋅聚糖对之间的结合亲和力取决于杂环环与聚糖天线之间的非共价相互作用。聚糖和SCR结构的系统变化揭示了可以指导SCR设计的关系，以获得对所选包膜聚糖目标的亲和力和选择性。有了这些结果，目前被认为“不可药物”的包膜聚糖可能成为新的治疗策略的可行靶点。
Can envelope glycans be targeted to stop viral pandemics? Here we address this question by using molecular dynamics simulations to study the binding between 10 synthetic carbohydrate receptors (SCRs) and the 33 N-glycans most commonly found on the surfaces of enveloped viruses, including Zika virus and SARS-CoV-2. Based on association quotients derived from these simulations, we classified the SCRs as weak binders, promiscuous binders, or selective binders. The SCRs almost exclusively associate at the Man3GlcNAc2 core, which is common to all N-glycans, but the binding affinity between the SCR⋅glycan pair depends on the noncovalent interactions between the heterocycle rings and the glycan antennae. Systematic variations in the glycan and SCR structures reveal relationships that could guide the design of SCRs to attain affinity and selectivity towards a chosen envelope glycan target. With these results, envelope glycans, which are currently considered “undruggable”, could become viable targets for new therapeutic strategies.
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超越屏蔽：聚糖在SARS-COV-2尖峰蛋白中的作用。
影响因子：
18.2
作者：
Casalino L;Gaieb Z;Goldsmith JA;Hjorth CK;Dommer AC;Harbison AM;Fogarty CA;Barros EP;Taylor BC;McLellan JS;Fadda E;Amaro RE
通讯作者：
Amaro RE
影响因子：
21.8
作者：
Sztain T;Ahn SH;Bogetti AT;Casalino L;Goldsmith JA;Seitz E;McCool RS;Kearns FL;Acosta-Reyes F;Maji S;Mashayekhi G;McCammon JA;Ourmazd A;Frank J;McLellan JS;Chong LT;Amaro RE
通讯作者：
Amaro RE
影响因子：
2.9
作者：
Bravo, M. Fernando;Lema, Manuel A.;Braunschweig, Adam B.
通讯作者：
Braunschweig, Adam B.
影响因子：
8.4
作者：
Rieth, Stephen;Miner, Matthew R.;Braunschweig, Adam B.
通讯作者：
Braunschweig, Adam B.
影响因子：
4.3
作者：
Palanichamy, Kalanidhi;Bravo, M. Fernando;Braunschweig, Adam B.
通讯作者：
Braunschweig, Adam B.