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通过SELEX和用于检测脂聚糖糖的分子模拟加速的阿巴特马选择

Thuy-Duong Thi Tran¹, Hai Ly Nguyen², Phan Thi Ngoc Hoa¹

¹Vietnam-Korea Institute of Science and Technology Hoa Lac High-Teck Park, Thach That Hanoi Vietnam ttnlien@mst.gov.vn.

|December 1, 2025

概括

这项研究引入了一个计算管道,以加快用于检测脂聚糖 (LPS),一个关键的细菌毒素的aptamers的选择. 这种新方法有效地提炼了aptamer候选物,减少了实验成本和准确检测LPS的时间.

科学领域:

生物技术是生物技术.
计算生物学计算生物学
分子诊断学分子诊断

背景情况:

脂聚糖 (LPS) 是格拉姆阴性细菌中关键的毒性因素,引发严重的免疫反应和诸如败血症之类的疾病.
准确的LPS检测对于临床诊断,药品安全和食品监测至关重要.
亚胺为分子检测提供了抗体的稳定,特异性和成本效益的替代品.

研究的目的:

开发和验证一个计算辅助的管道,用于在SELEX后提炼aptamer候选物质.
为了加快识别高亲和度的aptamer,以检测脂多糖.
为了减少与aptamer选择相关的实验负担和成本.

主要方法:

通过指数式丰富对联体的系统演化 (SELEX) 进行了,以产生ssDNA的阿帕特马候选物来对抗Klebsiella pneumoniae*的LPS.
一个集成分子对接和分子动力学模拟的计算工作流被用于后SELEX改进.
根据预测的结合亲和力来优先考虑候选阿马体,并使用*体外*试验验验证.

主要成果:

在SELEX过程中,得到了多个候选胺酶序列.
计算管道成功地根据预测的结合亲和力优先考虑了aptamer候选者.
阿普塔默序列5显示出最高的预测和实验亲和力,解离常数 (Kd) 为6.68nM.
综合的SELEX模拟方法显著减少了需要实验验证的aptamer数量.

结论:

拟议的SELEX模拟管道为aptamer发现和改进提供了一种有效的方法.
这种方法加快了用于检测细菌脂多糖的阿普坦体的发展.
这项研究强调了计算方法在简化基于aptamer的诊断方面的潜力.

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