Immunoinformatics approach to understand molecular interaction between multi-epitopic regions of SARS-CoV-2 spike-protein with TLR4/MD-2 complex.
Immunoinformatics approach to understand molecular interaction between multi-epitopic regions of SARS-CoV-2 spike-protein with TLR4/MD-2 complex.
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DOI：
10.1016/j.meegid.2020.104587
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发表时间：
2020-11
期刊：
影响因子：
--
通讯作者：
Chakraborty C
中科院分区：
文献类型：
--
作者：
Bhattacharya M;Sharma AR;Mallick B;Sharma G;Lee SS;Chakraborty C
冠状病毒（CoV）刺突(S)蛋白对于受体结合、膜融合和病毒内化到人类细胞中至关重要。我们试图寻找可能作为疫苗开发关键靶点的s蛋白表位成分，并试图了解表位和TLR4/MD-2复合物在适应性免疫中的分子机制。本文采用免疫信息学方法鉴定了s蛋白的抗原性和表位分化。研究鉴定了表位、氨基酸组成及其在表位区域的分布、所鉴定表位之间的氨基酸组成、表位二级结构结构、理化生化参数以及所鉴定表位与TLR4/MD-2复合物之间的分子相互作用。SARS-CoV-2可能被负责适应性免疫反应的宿主免疫细胞的TLR4识别。我们鉴定了4个SARS-CoV-2 s -蛋白9mer抗原表位，并观察到它们通过各种稳定的分子键相互作用与TLR4/MD-2复合物结合。这些特征表位与TLR4/MD-2复合物之间的分子相互作用可能表明了适应性免疫应答的结合亲和力和下游信号传导。在s蛋白表位区鉴定了不同的物理化学和生化参数，如o -糖基化和n -糖基化、疏水性和肉汁。这些参数有助于了解表位与TLR4/MD-2复合物之间的蛋白-蛋白相互作用。研究还揭示了TLR4/MD-2复合物的不同表位结合袋。这些表位为新型多肽表位疫苗的研制提供了良好的前景。
The coronavirus (CoV) spike (S) protein is critical for receptor binding, membrane fusion and internalization of the virus into the human cells. We have tried to search the epitopic component of the S-protein that might be served as crucial targets for the vaccine development and also tried to understand the molecular mechanism of epitopes and TLR4/MD-2 complex for adaptive immunity. Here we identified the antigenicity and the epitopic divergence of S-protein via immunoinformatics approach. The study was performed to identify the epitopes, composition of amino acids and its distribution in epitopic regions, composition of amino acid between the identified epitopes, secondary structure architecture of epitopes, physicochemical and biochemical parameters and molecular interaction between the identified epitope and TLR4/MD-2 complex. The SARS-CoV-2 can be possibly recognised by TLR4 of host immune cells that are responsible for the adaptive immune response. We identified four SARS-CoV-2 S-protein 9mer antigenic epitopes and observed that they bind with the TLR4/MD-2 complex by varied stable molecular bonding interactions. Molecular interaction between these characterized epitopes with TLR4/MD-2 complex might be indicated the binding affinity and downstream signalling of adaptive immune response. Different physicochemical and biochemical parameters such as O-glycosylation and N-glycosylation, Hydrophobicity, GRAVY were identified within epitopic regions of S-protein. These parameters help to understand the protein-protein interaction between epitopes and TLR4/MD-2 complex. The study also revealed different epitopic binding pockets of TLR4/MD-2 complex. The identified epitopes impart suitable prospects for the development of novel peptide-based epitopic vaccine for the control of COVID-19 infection.
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