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设计AbhiSCoVac——一种针对所有“冠状病毒元凶”的单一潜在疫苗:免疫信息学和免疫模拟方法。

Designing AbhiSCoVac - A single potential vaccine for all 'corona culprits': Immunoinformatics and immune simulation approaches.

作者信息

Choudhury Abhigyan, Sen Gupta Parth Sarthi, Panda Saroj Kumar, Rana Malay Kumar, Mukherjee Suprabhat

机构信息

Integrative Biochemistry & Immunology Laboratory, Department of Animal Science, Kazi Nazrul University, Asansol 713 340, West Bengal, India.

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Odisha, India.

出版信息

J Mol Liq. 2022 Apr 1;351:118633. doi: 10.1016/j.molliq.2022.118633. Epub 2022 Jan 31.

Abstract

The coronaviridae family has generated highly virulent viruses, including the ones responsible for three major pandemics in last two decades with SARS in 2002, MERS outbreak in 2012 and the current nCOVID19 crisis that has turned the world breadthless. Future outbreaks are also a plausible threat to mankind. As computational biologists, we are committed to address the need for a universal vaccine that can deter all these pathogenic viruses in a single shot. Notably, the spike proteins present in all these viruses function as credible PAMPs that are majorly sensed by human TLR4 receptors. Our study aims to recognize the amino acid sequence(s) of the viral spike proteins that are precisely responsible for interaction with human TLR4 and to screen the immunogenic epitopes present in them to develop a multi-epitope multi-target chimeric vaccine against the coronaviruses. Molecular design of the constructed vaccine peptide is qualified in silico; additionally, molecular docking and molecular dynamics simulation studies collectively reveal strong and stable interactions of the vaccine construct with TLRs and MHC receptors. cloning is performed for proficient expression in bacterial systems. immune simulation of the vaccine indicates highly immunogenic nature of the vaccine construct without any allergic response. The present biocomputational study hereby innovates a vaccine candidate - AbhiSCoVac hypothesized as a potent remedy to combat all the virulent forms of coronaviruses.

摘要

冠状病毒科产生了高致病性病毒,包括导致过去二十年三次重大疫情的病毒,即2002年的非典、2012年的中东呼吸综合征疫情以及当前使世界陷入困境的新型冠状病毒肺炎危机。未来的疫情爆发对人类来说也是一个切实存在的威胁。作为计算生物学家,我们致力于满足对一种通用疫苗的需求,这种疫苗能够一次性抵御所有这些致病病毒。值得注意的是,所有这些病毒中存在的刺突蛋白起着可信的病原体相关分子模式的作用,主要由人类TLR4受体感知。我们的研究旨在识别病毒刺突蛋白中与人类TLR4相互作用的确切氨基酸序列,并筛选其中存在的免疫原性表位,以开发一种针对冠状病毒的多表位多靶点嵌合疫苗。构建的疫苗肽的分子设计在计算机模拟中得到验证;此外,分子对接和分子动力学模拟研究共同揭示了疫苗构建体与TLR和MHC受体之间强烈而稳定的相互作用。在细菌系统中进行克隆以实现高效表达。疫苗的免疫模拟表明疫苗构建体具有高度免疫原性,且无任何过敏反应。本生物计算研究在此创新了一种候选疫苗——AbhiSCoVac,被假定为对抗所有冠状病毒毒株的有效疗法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a28/8801591/2371f8862542/ga1_lrg.jpg

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