Computational design of recognition peptide based plasmonic biosensor for small molecules detection

用于小分子检测的基于识别肽的等离子体生物传感器的计算设计

• 批准号: 21K14169
• 负责人: WANG JIN
• 金额: $ 3万
• 依托单位: Okayama University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Early-Career Scientists
• 财政年份: 2021
• 资助国家: 日本
• 起止时间: 2021-04-01 至 2024-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-21K14169/
• 关键词: peptide; computational design; small molecules; odorant binding protein; docking; organic receptors; 計算分子設計; ペプチド; プラズモニック; がんやCOVID-19のVOCsバイオマーカー

A series of peptides, derived from odorant-binding proteins (OBPs), were strategically designed to recognize VOCs associated with SARS-CoV-2. Ethanol, nonanal, benzaldehyde, acetic acid, and acetone were chosen as representative VOCs found in exhaled breath during COVID-19 infection. Computational docking and prediction tools were employed to characterize and analyze the OBP peptides. Various factors, such as docking models, binding affinity, sequence specificity, and structural folding, were examined.Additionally, bioreceptors such as DNA aptamers and organic receptors like APTES have been confirmed and utilized for highly sensitive detection of small molecules, such as cortisol and aromatic compounds. The interaction mechanisms were demonstrated using computational docking approaches.

从气味结合蛋白（OBP）衍生的一系列肽被策略性地设计用于识别与SARS-CoV-2相关的VOC。选择乙醇、壬醛、苯甲醛、乙酸和丙酮作为COVID-19感染期间呼出气体中发现的代表性VOC。采用计算对接和预测工具对OBP肽进行表征和分析。此外，DNA适配体等生物受体和APTES等有机受体也已被确认，可用于高灵敏度检测皮质醇、芳香族化合物等小分子物质。使用计算对接方法证明了相互作用机制。

项目成果

Visualization of Charge-Transfer Complex for the Detection of 2,4,6-Trinitrotoluene Using Terahertz Chemical Microscope

使用太赫兹化学显微镜可视化电荷转移复合物检测 2,4,6-三硝基甲苯

• DOI: 10.1149/1945-7111/ac3a2c
• 发表时间: 2021
• 期刊: Journal of the electrochemistry society
• 作者: Jin Wang;Keiji Sakai and Toshihiko Kiwa;jin Wang
• 通讯作者: jin Wang