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Open AccessArticle

Comparative Computational and Experimental Detection of Adenosine Using Ultrasensitive Surface-Enhanced Raman Spectroscopy

1
Department of Physics, University of Texas at El Paso, El Paso, TX 79968, USA
2
Department of Biomedical Engineering, University of Texas at El Paso, El Paso, TX 79968, USA
3
Division of Engineering, Department of Neurologic Surgery, Mayo Clinic, Rochester, MN 55905, USA
4
Border Biomedical Research Center, University of Texas at El Paso, El Paso, TX 79968, USA
*
Author to whom correspondence should be addressed.
Sensors 2018, 18(8), 2696; https://doi.org/10.3390/s18082696
Received: 26 July 2018 / Revised: 11 August 2018 / Accepted: 14 August 2018 / Published: 16 August 2018
(This article belongs to the Special Issue Label-free Optical Nanobiosensors)
To better understand detection and monitoring of the important neurotransmitter adenosine at physiological levels, this study combines quantum chemical density functional modeling and ultrasensitive surface-enhanced Raman spectroscopic (SERS) measurements. Combined simulation results and experimental data for an analyte concentration of about 10−11 molar indicate the presence of all known molecular forms resulting from adenosine’s complex redox-reaction. Detailed analysis presented here, besides assessing potential Raman signatures of these adenosinic forms, also sheds light on the analytic redox process and voltammetric detection. Examples of adenosine Raman fingerprints for different molecular orientations with respect to the SERS substrate are the vibrational line around 920 ± 10 cm−1 for analyte physisorption through the carbinol moiety and around 1600 ± 20 cm−1 for its fully oxidized form. However, both hydroxyl/oxygen sites and NH2/nitrogen sites contribute to molecule’s interaction with the SERS environment. Our results also reveal that contributions of partially oxidized adenosine forms and of the standard form are more likely to be detected with the first recorded voltammetric oxidation peak. The fully oxidized adenosine form contributes mostly to the second peak. Thus, this comparative theoretical–experimental investigation of adenosine’s vibrational signatures provides significant insights for advancing its detection, and for future development of opto-voltammetric biosensors. View Full-Text
Keywords: surface-enhanced Raman spectroscopy; theoretical calculations; adenosine detection; silver nanocolloids; label-free optical biosensors surface-enhanced Raman spectroscopy; theoretical calculations; adenosine detection; silver nanocolloids; label-free optical biosensors
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MDPI and ACS Style

Sundin, E.M.; Ciubuc, J.D.; Bennet, K.E.; Ochoa, K.; Manciu, F.S. Comparative Computational and Experimental Detection of Adenosine Using Ultrasensitive Surface-Enhanced Raman Spectroscopy. Sensors 2018, 18, 2696. https://doi.org/10.3390/s18082696

AMA Style

Sundin EM, Ciubuc JD, Bennet KE, Ochoa K, Manciu FS. Comparative Computational and Experimental Detection of Adenosine Using Ultrasensitive Surface-Enhanced Raman Spectroscopy. Sensors. 2018; 18(8):2696. https://doi.org/10.3390/s18082696

Chicago/Turabian Style

Sundin, Emma M.; Ciubuc, John D.; Bennet, Kevin E.; Ochoa, Katia; Manciu, Felicia S. 2018. "Comparative Computational and Experimental Detection of Adenosine Using Ultrasensitive Surface-Enhanced Raman Spectroscopy" Sensors 18, no. 8: 2696. https://doi.org/10.3390/s18082696

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