Abraham Peele K, Srihansa T, Krupanidhi S, Ayyagari Vijaya Sai, Venkateswarulu T C
Department of Bio-Technology, Vignan's Foundation for Science, Technology & Research, Guntur, Andhra Pradesh, India.
J Biomol Struct Dyn. 2021 Jul;39(10):3793-3801. doi: 10.1080/07391102.2020.1770127. Epub 2020 Jun 1.
The best therapeutic strategy to find an effective vaccine against SARS-CoV-2 is to explore the target structural protein. In the present study, a novel multi-epitope vaccine is designed using tools that potentially trigger both CD4 and CD8 T-cell immune responses against the novel Coronavirus. The vaccine candidate was designed using B and T-cell epitopes that can act as an immunogen and elicits immune response in the host system. NCBI was used for the retrieval of surface spike glycoprotein, of novel corona virus (SARS-CoV-2) strains. VaxiJen server screens the most important immunogen of all the proteins and IEDB server gives the prediction and analysis of B and T cell epitopes. Final vaccine construct was designed composed of 425 amino acids including the 50S ribosomal protein adjuvant and the construct was computationally validated in terms of antigenicity, allergenicity and stability on considering all critical parameters into consideration. The results subjected to the modeling and docking studies of vaccine were validated. Molecular docking study revealed the protein-protein binding interactions between the vaccine construct and TLR-3 immune receptor. The MD simulations confirmed stability of the binding pose. The immune simulation results showed significant response for immune cells. The findings of the study confirmed that the final vaccine construct of chimeric peptide could able to enhance the immune response against nCoV-19.
寻找针对SARS-CoV-2有效疫苗的最佳治疗策略是探索靶结构蛋白。在本研究中,利用可能引发针对新型冠状病毒的CD4和CD8 T细胞免疫反应的工具设计了一种新型多表位疫苗。候选疫苗是使用可作为免疫原并在宿主系统中引发免疫反应的B细胞和T细胞表位设计的。利用NCBI检索新型冠状病毒(SARS-CoV-2)毒株的表面刺突糖蛋白。VaxiJen服务器筛选所有蛋白质中最重要的免疫原,而IEDB服务器对B细胞和T细胞表位进行预测和分析。最终设计的疫苗构建体由425个氨基酸组成,包括50S核糖体蛋白佐剂,并且在考虑所有关键参数的情况下,对该构建体进行了抗原性、致敏性和稳定性的计算验证。对疫苗进行建模和对接研究的结果得到了验证。分子对接研究揭示了疫苗构建体与TLR-3免疫受体之间的蛋白质-蛋白质结合相互作用。分子动力学模拟证实了结合姿势的稳定性。免疫模拟结果显示免疫细胞有显著反应。该研究结果证实,嵌合肽最终疫苗构建体能够增强针对nCoV-19的免疫反应。