An efficient and universal In silico screening strategy for acquisition of high-affinity Aptamer and its application in analytical utility

文献类型： 外文期刊

第一作者： Wang, Qionglin

作者： Wang, Qionglin;Guo, Pengbo;Cheng, Weyland;Liu, Yuchun;Zhang, Yaodong;Feng, Shubin;Zhang, Wancun;Huo, Peng

作者机构：

关键词： Aptamer; High-affinity; In silico screening; Shape complementarity; Thermodynamic stability; Neuron specific enolase

期刊名称：TALANTA （ 影响因子：6.1； 五年影响因子：5.4 ）

ISSN： 0039-9140

年卷期： 2024 年 269 卷

页码：

收录情况： SCI

摘要： Numerous aptamers against various targets have been identified through the technology of systematic evolution of ligands by exponential enrichment (SELEX), but the affinity of these aptamers are often insufficient due to the limitations of SELEX. Therefore, a more rational in silico screening strategy (ISS) was developed for efficient screening of high affinity aptamers, which took shape complementarity and thermodynamic stability into consideration. Neuron specific enolase (NSE), a tumor marker, was selected as the target molecule. In the screening process, three aptamer candidates with good shape complementarity, lower Delta G values, and higher ZDOCK scores were produced. The dissociation constant (Kd) of these candidates to NSE was determined to be 10.13 nM, 14.82 nM, and 2.76 nM, respectively. Each of them exhibited higher affinity to NSE than the parent aptamer (Kd = 23.83 nM). Finally, an antibody-free fluorescence aptasensor assay, based on the aptamer with the highest affinity, P-5C8G, was conducted, resulting in a limit of detection (LOD) value of 1.8 nM, which was much lower than the parental aptamer (P, LOD = 12.6 nM). The proposed ISS approach provided an efficient and universal strategy to improve the aptamer to have a high affinity and good analytical utility.

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