Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors

Sahharova, Liliya T.; Gordeev, Evgeniy G.; Eremin, Dmitry B.; Ananikov, Valentine P.

doi:10.3390/ijms22147637

Open AccessArticle

Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors

Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 47, 119991 Moscow, Russia

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Int. J. Mol. Sci. 2021, 22(14), 7637; https://doi.org/10.3390/ijms22147637

Submission received: 4 June 2021 / Revised: 9 July 2021 / Accepted: 12 July 2021 / Published: 16 July 2021

(This article belongs to the Special Issue Computational Design of Materials for Applications (Drugs, Photonics))

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Abstract

The processes involving the capture of free radicals were explored by performing DFT molecular dynamics simulations and modeling of reaction energy profiles. We describe the idea of a radical recognition assay, where not only the presence of a radical but also the nature/reactivity of a radical may be assessed. The idea is to utilize a set of radical-sensitive molecules as tunable sensors, followed by insight into the studied radical species based on the observed reactivity/selectivity. We utilize this approach for selective recognition of common radicals—alkyl, phenyl, and iodine. By matching quantum chemical calculations with experimental data, we show that components of a system react differently with the studied radicals. Possible radical generation processes were studied involving model reactions under UV light and metal-catalyzed conditions.

Keywords: radicals; molecular dynamics; recognition assay; sensors; radical clock; radical traps

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MDPI and ACS Style

Sahharova, L.T.; Gordeev, E.G.; Eremin, D.B.; Ananikov, V.P. Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors. Int. J. Mol. Sci. 2021, 22, 7637. https://doi.org/10.3390/ijms22147637

AMA Style

Sahharova LT, Gordeev EG, Eremin DB, Ananikov VP. Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors. International Journal of Molecular Sciences. 2021; 22(14):7637. https://doi.org/10.3390/ijms22147637

Chicago/Turabian Style

Sahharova, Liliya T., Evgeniy G. Gordeev, Dmitry B. Eremin, and Valentine P. Ananikov. 2021. "Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors" International Journal of Molecular Sciences 22, no. 14: 7637. https://doi.org/10.3390/ijms22147637

APA Style

Sahharova, L. T., Gordeev, E. G., Eremin, D. B., & Ananikov, V. P. (2021). Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors. International Journal of Molecular Sciences, 22(14), 7637. https://doi.org/10.3390/ijms22147637

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Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors

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