Aptamers are short oligonucleotides that possess high specificity and affinity against their target. Generated via Systematic Evolution of Ligands by Exponential Enrichment, (SELEX) in vitro, they were screened and enriched. This review covering the study utilizing bioinformatics tools to analyze primary sequence, secondary and tertiary structure prediction, as well as docking simulation for various aptamers and their ligand interaction. Literature was pooled from Web of Science (WoS) and Scopus databases until December 18, 2020 using specific search string related to DNA aptamers, in silico, structure prediction, and docking simulation. Out of 330 published articles, 38 articles were assessed in the analysis based on the predefined inclusion and exclusion criteria. It was found that Mfold and RNA Composer web server is the most popular tool in secondary and tertiary structure prediction of DNA aptamers, respectively. Meanwhile, in docking simulation, ZDOCK and AutoDock are preferred to analyze binding interaction in the aptamer-ligand complex. This review reports a brief framework of recent developments of in silico approaches that provide predictive structural information of ssDNA aptamer.

适体是具有对它们的靶标的高特异性和亲和力的短寡核苷酸。通过配体通过指数富集的系统进化（SELEX）在体外产生，对其进行筛选和富集。这篇综述涵盖了利用生物信息学工具来分析一级序列，二级和三级结构预测以及各种适体及其配体相互作用的对接模拟的研究。使用与计算机DNA适体相关的特定搜索字符串，从Web of Science（WoS）和Scopus数据库中收集文献直到2020年12月18日，结构预测和对接仿真。在330篇已发表文章中，根据预定义的纳入和排除标准对38篇文章进行了评估。已经发现，Mfold和RNA Composer Web服务器分别是预测DNA适体的二级和三级结构中最受欢迎的工具。同时，在对接模拟中，优选使用ZDOCK和AutoDock来分析适体-配体复合物中的结合相互作用。这篇综述报告了计算机方法近期发展的简要框架，该方法可提供ssDNA适体的预测结构信息。