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

In silico pharmacology Pub Date : 2025-06-05 eCollection Date: 2025-01-01 DOI:10.1007/s40203-025-00370-0
Hassan Ayaz, Muhammad Suleman, Asad Ali Shah, Syed Ainul Abideen, Faisal Ahmad, Muhammad Ali, Sajjad Ahmad, Asia Nawaz, Hanbal Ahmad Khan, Inam Hussain, Muhammad Irfan, Yasir Waheed
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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.

Graphical abstract:

针对新出现的蜱传Yezo病毒设计多表位疫苗的分子建模及其生物物理技术验证。
在全球范围内,蜱传正鼻病毒被视为对公共卫生的威胁。这种被称为叶佐病毒(Yezo virus)的新型传染性病毒通过蜱虫叮咬传播,其症状是发烧、白细胞和血小板减少。我们建议采用多表位疫苗设计,利用免疫信息学技术来对抗这种新的危险。收集了Yezo病毒蛋白的序列,使我们能够识别t细胞和线性b细胞表位。所设计的疫苗具有良好的物理和化学特性,并具有致敏性和抗原性。模拟分子对接显示与toll样受体4的牢固接触。HDOCK服务器对蛋白相互作用的对接评分为-295.74 kcal/mol,结合形式的表位为-281.98 kcal/mol,糖蛋白表位对TLR4的响应为- 262.67 kcal/mol。从相互作用能量学和复合物稳定性方面对疫苗与这些受体的结合进行了动态分析。结果表明,在整个模拟时间间隔内,疫苗构建是稳定的,与TLR4受体残基具有强氢键相互作用。最后,我们假设这里描述的疫苗接种序列有很大的机会引起特殊的和保护性的免疫反应,有待进一步的实验研究评估。图形化的简介:
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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