Issue 42, 2023

In silico design of bio-marker detection fluorescent probes

Abstract

Fluorescent probes capable of sensing the biological medium are of utmost importance in medical diagnostics. However, the optical spectrum of such probes needs to be tuned with care for compatibility with living tissues. More specifically, fluorescent bioprobes must be adjusted so as to avoid light interference with pigments (e.g. hemoglobin), tissue photodamage, scattering of the emitted light, and autofluorescence. This leads to two important conditions on the optical spectrum of the probes. On the one hand, the emission wavelength must be in an optical window of 650 to 950 nm. On the other hand, the Stokes shift must be large, ideally greater than 150 nm. In this paper, we showcase the in-silico design of potential fluorescent biomarkers fulfilling these two conditions by means of heteroatomic substitution and conjugation on a 1,2,4-triazole core initially far away from biological standards.

Graphical abstract: In silico design of bio-marker detection fluorescent probes

Supplementary files

Article information

Article type
Paper
Submitted
21 heinä 2023
Accepted
12 loka 2023
First published
13 loka 2023

Phys. Chem. Chem. Phys., 2023,25, 28603-28611

In silico design of bio-marker detection fluorescent probes

A. Echeverri, C. Botuha, T. Gómez, E. Luppi, J. Contreras-García and C. Cárdenas, Phys. Chem. Chem. Phys., 2023, 25, 28603 DOI: 10.1039/D3CP03476C

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