Aplicação da Triagem Virtual no planejamento de teste colorimétrico para identificação preliminar de canabinoides sintéticos

Abstract

Synthetic cannabinoids constitute a group of New Psychoactive Substances (NSP) that mimic the effects of Cannabis sativa, as they act on the same cannabinoid receptors. They currently represent the third largest group of NSPs. The preliminary detection of these drugs has been a real challenge for Forensic Laboratories. In this context, the present work uses the Virtual Screening technique based on ligands to direct the selection of molecules with potential colorimetric activity, improving the process of searching for an efficient color test that includes the identification of the majority of synthetic cannabinoids, in addition to This is an alternative that requires less financial effort, infrastructure and time involved in discovery. For this, 4-dimethylaminobenzaldehyde and 2,4-dinitrophenylhydrazine were selected as reference chemical compounds for molecular filtering in chemical databases, obtaining, respectively, 13 and 20 distinct structures. These substances were subjected to molecular similarity comparison methodologies: Principal Component Analysis (PCA) and Cluster Analysis, which use specific molecular characteristics of the reference compounds, comparing them with the corresponding descriptors of the base molecules. data, using chemical similarity measures. Thus, it was possible to identify compounds with a greater degree of similarity to the reference compounds, indicating promising candidates for the preliminary identification of synthetic cannabinoids.

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