Work

Computational Evaluation of the Use of Fluorescein Isothiocyanate as a Preliminary Test for Amphetamines and Cathinones

Year: 2025

Type: article

Abstract: The rise of new psychoactive substances (NPS) challenges traditional drug detection, especially in initial analyses. This research investigates fluorescein isothiocyanate (FITC) as a potential colorimetric reagent for detecting amphetamines and related cathinones through computational and mechanistic methods. Forty-two amphetamine-type stimulants were examined using density functional theory (DFT) and UV-vis spectra via TD-DFT. Results showed FITC interacts specifically with primary and secondary amines, causing lower excitation energies and spectral shifts into the visible spectrum. However, statistical testsPearson's correlation, PCA, and ANOVAindicate that this chromophore has limited ability to distinguish between amphetamines and cathinones. Hence, FITC-based tests might be useful as part of a series of presumptive assays but are not suitable as a sole method. Furthermore, the study highlights how in silico methods can effectively evaluate new reagents for forensic purposes, providing faster and more cost-efficient alternatives to experimental testing.

Source: ACS Omega

DOI: 10.1021/acsomega.5c04896

Authors: Caio Henrique Pinke Rodrigues, Aline Thais Bruni

Institution: Universidade de São Paulo

Language: English

Topic: Forensic Toxicology and Drug Analysis

Subfield: Toxicology

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funders: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico