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实验和分子动力学模拟研究对三个HBc-VLP衍生物的物理特性作为纳米粒子蛋白疫苗候选者的实验和分子动力学模拟研究

Hong Luo¹, Yanyan Ma², Jingxiu Bi³

¹School of Chemical Engineering, Faculty of Science, Engineering and Technology, University of Adelaide, Adelaide 5005, Australia; State Key Laboratory of Biochemical Engineering, Key Laboratory of Biopharmaceutical Preparation and Delivery (CAS), Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, PR China; Institute of Pharmaceutical and Food Engineering, Shanxi University of Chinese Medicine, Jinzhong 030619, PR China.

|May 29, 2024

概括

计算机模拟指导病毒样粒子 (VLP) 疫苗的设计. 分子动力学模拟预测了工程VLP的稳定性和特性,提高了疫苗制造效率.

科学领域:

生物技术是生物技术.
疫苗开发疫苗开发
计算生物学计算生物学

背景情况:

病毒样粒子 (VLP) 是一个有前途的疫苗平台.
在预测和控制VLP特性,如稳定性和疏水性等方面存在挑战.
工程VLP的下游加工受到不可预测的物理特征的阻碍.

研究的目的:

调查表皮质插入策略对基于乙型肝炎核心 (HBc) 蛋白质的VLP疫苗候选人的影响.
为了比较不同仿真HBc VLP设计的结构稳定性和表面水性.
为了验证分子动力学 (MD) 模拟在预测VLP属性的使用.

主要方法:

构建了三种嵌合式HBc VLP模型,并插入了副本.
利用基于野生型HBc模板的大型部分VLP模型 (17个链).
用先进的力场进行了计算机辅助的分子动力学 (MD) 模拟.
与表面疏水性和稳定性的实验结果相关的模拟结果.

主要成果:

模拟分析显示,与VLP表面水性和稳定性的实验数据有很好的一致性.
不同的抗原插入策略影响HBc支架的稳定性.
在N端和主要免疫原性区域 (MIR) 分别插入表位素,导致结构稳定性比在MIR的连续插入更好.

结论:

以MD为指导的设计方法可以加强疫苗开发.
预测模拟通过识别可能不稳定或疏水的VLP产品来提高制造效率.
这项研究证明了计算方法在合理的VLP疫苗设计中的实用性.

关键词:

乙型肝炎核心蛋白质是乙型肝炎的核心蛋白质.水性水性水性分子动态模拟的分子动态模拟.稳定的稳定性稳定的稳定性类似病毒的粒子.

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