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In silico molecular docking validation of procalcitonin-binding aptamer and sepsis diagnosis
Molecular & Cellular Toxicology ( IF 1.7 ) Pub Date : 2023-08-07 , DOI: 10.1007/s13273-023-00384-9
Dae-Young Park , Woo-Ri Shin , Sang Yong Kim , Quang-Thai Nguyen , Jin-Pyo Lee , Do-Young Kim , Ji-Young Ahn , Yang-Hoon Kim

Background

Procalcitonin (PCT) is a protein that can be used as a biomarker for sepsis detection. Sepsis is a disease where early diagnosis is crucial. Using PCT for sepsis diagnosis can be a new alternative that overcomes limitations of traditional sepsis diagnostic methods.

Objective

To develop a sepsis diagnostic platform for PCT detection using a novel material called aptamer.

Results

Aptamers that could specifically bind to PCT were selected and various molecular biology analysis methods were utilized to confirm the binding affinity between selected aptamers and PCT. Additionally, in silico structural analysis was conducted to gain a more detailed understanding of the binding structure between the aptamer and PCT using the results of molecular experiments as supporting evidence. Ultimately, an aptamer-based PCT detection platform was developed and its ability to detect PCT in general and serum samples with high sensitivity and specificity was confirmed.

Conclusion

Through this study, we were able to develop a technique for early disease diagnosis using aptamer-based protein detection. We also performed aptamer binding validation studies using a combination of molecular validation and in silico validation methods.



中文翻译:

降钙素原结合适体的计算机分子对接验证和脓毒症诊断

背景

降钙素原 (PCT) 是一种蛋白质,可用作脓毒症检测的生物标志物。败血症是一种早期诊断至关重要的疾病。使用PCT进行脓毒症诊断可以成为克服传统脓毒症诊断方法局限性的新选择。

客观的

使用称为适体的新型材料开发用于 PCT 检测的脓毒症诊断平台。

结果

选择能够特异性结合PCT的适体,并利用各种分子生物学分析方法来确认所选适体与PCT之间的结合亲和力。此外,利用分子实验结果作为支持证据,进行了计算机结构分析,以更详细地了解适体和PCT之间的结合结构。最终,开发了基于适配体的PCT检测平台,并证实了其能够以高灵敏度和特异性检测一般和血清样本中的PCT。

结论

通过这项研究,我们能够开发出一种使用基于适体的蛋白质检测进行早期疾病诊断的技术。我们还结合分子验证和计算机验证方法进行了适体结合验证研究。

更新日期:2023-08-08
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