分子动力学模拟揭示了对病毒囊蛋白中aptamer诱导的结构重组的机制性见解
Chen Fei Low1, Norazli Ghadin2, Muhamad Arif Mohamad Jamali3
1Institute of Systems Biology, Universiti Kebangsaan Malaysia, UKM, Bangi, Selangor, 43600, Malaysia. low@ukm.edu.my.
Journal of computer-aided molecular design
|July 23, 2025
概括
一种DNA吸附体,TrAptm-1,与Macrobrachium rosenbergii nodavirus (MrNV) 囊蛋白的三元体形式结合得更强. 这种相互作用显示出开发用于水产养殖中检测MrNV的抗病毒策略和生物传感器的潜力.
科学领域:
- 水生动物的健康状况.
- 分子病毒学分子病毒学.
- 生物技术是生物技术.
背景情况:
- 巨型淡水的白尾病由 Macrobrachium rosenbergii nodavirus (MrNV) 引起,导致水产养殖业的重大经济损失.
- 有效的抗病毒策略和MrNV的早期检测方法对于可持续的水产养殖至关重要.
研究的目的:
- 为了研究一个截断的DNA合体TrAptm-1对MrNV体蛋白的单体和三体形式的结合特性.
- 为了阐明由阿巴胺结合引起的分子相互作用和构造变化.
主要方法:
- 用分子动力学 (MD) 模拟来研究TrAptm-1与MrNV囊蛋白的结合.
- 使用MM/PBSA有约束力的自由能量计算来量化约束亲和关系.
主要成果:
- 与单体形式 (-120.77 ± 2.46 kcal / mol) 相比,TrAptm-1对三元MrNV体蛋白具有更高的结合亲和力 (-153.95 ± 6.74 kcal / mol).
- 阿普塔默结合诱导了囊蛋白中显著的构造变化和结构重组,这表明它干扰了自我组装.
结论:
- MrNV体蛋白的寡合体状态对于体蛋白相互作用至关重要.
- 通过破坏MrNV囊组合,TrAptm-1表现出抗病毒潜力,为新型抗病毒疗法提供了基础.
- 这些发现支持开发基于aptamer的生物传感器,用于在水产养殖中早期检测MrNV.
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