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通过分子建模设计针对新出现的蜱传耶佐病毒的多表位疫苗及其生物物理技术验证

Molecular modeling to design a multiepitope vaccine against emerging tick-borne Yezo virus and its validation through biophysics techniques.

作者信息

Ayaz Hassan, Suleman Muhammad, Shah Asad Ali, Abideen Syed Ainul, Ahmad Faisal, Ali Muhammad, Ahmad Sajjad, Nawaz Asia, Khan Hanbal Ahmad, Hussain Inam, Irfan Muhammad, Waheed Yasir

机构信息

Department of Biotechnology, Quaid-I-Azam University, Islamabad, 45320 Pakistan.

Centre for Biotechnology and Microbiology, University of Swat, Mingora, Swat, Khyber Pakhtunkhwa Pakistan.

出版信息

In Silico Pharmacol. 2025 Jun 5;13(2):80. doi: 10.1007/s40203-025-00370-0. eCollection 2025.

Abstract

Globally, tickborne orthonairoviruses are regarded as a danger to public health. The new infectious virus known as Yezo virus, which is spread by tick bites, produces a condition marked by fever and a decrease in leucocytes and blood platelets. We suggest a multiepitope vaccination design that makes use of immunoinformatics technologies to combat this new danger. Sequences from Yezo virus proteins were gathered, and they allowed us to identify T-cell and linear B-cell epitopes. The vaccine design showed good physical and chemical characteristics as well as allergenicity and antigenicity. Simulations of molecular docking revealed robust contact with toll-like receptor 4. The HDOCK server generated the docking scores for protein interactions i.e. -295.74 kcal/mol for the epitopes in combined form: -281.98 kcal/mol by the epitopes obtained from nucleoprotein, and epitopes obtained from the glycoprotein shows - 262.67 kcal/mol in response to TLR4. The dynamic analysis of vaccine binding with these receptors was conducted with regards to interaction energetics and complex stability. Results showed that vaccine construct was stable throughout the simulation time intervals with strong hydrogen bonds interactions with TLR4 receptor residues. Lastly, we hypothesize that the vaccination sequence described here has a great chance of eliciting particular and protective immune responses, pending assessment of further experimental investigation.

摘要

在全球范围内,蜱传正布尼亚病毒被视为对公众健康的一种威胁。新发现的经蜱叮咬传播的感染性病毒——耶佐病毒,会引发以发热以及白细胞和血小板减少为特征的病症。我们提出一种利用免疫信息学技术的多表位疫苗设计方案,以应对这一新的威胁。收集了耶佐病毒蛋白的序列,这些序列使我们能够识别T细胞和线性B细胞表位。该疫苗设计展现出良好的物理化学特性以及致敏性和抗原性。分子对接模拟显示与Toll样受体4有强烈的相互作用。HDOCK服务器生成了蛋白质相互作用的对接分数,即组合形式表位的对接分数为-295.74千卡/摩尔:来自核蛋白的表位为-281.98千卡/摩尔,来自糖蛋白的表位与TLR4相互作用时显示为-262.67千卡/摩尔。针对相互作用能和复合物稳定性对疫苗与这些受体的结合进行了动力学分析。结果表明,在整个模拟时间间隔内,疫苗构建体是稳定的,与TLR4受体残基有强烈的氢键相互作用。最后,我们推测,在此描述的疫苗序列极有可能引发特异性的保护性免疫反应,不过有待进一步实验研究的评估。

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