In silico and Experimental Assessments Applied to Preliminary Identification of New Illicit Substances Structures

This is an initial study using infrared (IR) in silico data as a standard database in preliminary method for new synthetic seized drugs.For this purpose, ten of the most common synthetic illicit seized substances on the Brazilian market were compared and computational chemistry was used as a tool for theoretical standard database. Infrared data from standard electronic library, experimental data from seized samples and data simulated by Density Functional Theory (DFT) were evaluated. The feasibility of the method was based on the degree of correlation of evaluated data. The results suggest that the computational methodology can be a viable way to analyze the structures of new synthetic drugs and obtain preliminary infrared profiles. Correlations data indicated a presumptive identification of the analyzed samples and it was also possible to observe a preliminary identification of drugs in five classes. However, it was observed that some synthetic cathinones and phenylethylamines were confused with amphetamines. Therefore, new studies must be developed to optimize the use of these data, because the simulated IR spectra can be advantageous to evaluate the profile of possible substances that may be synthesized in the future.

Automated summary

This study aims to use infrared (IR) in silico data as a standard database for preliminary analysis of new synthetic seized drugs. Computational chemistry was used to compare ten of the most common synthetic illicit substances on the Brazilian market and evaluate infrared data from a standard electronic library, experimental data from seized samples, and data simulated by Density Functional Theory (DFT). The results suggest that using computational methodology is a feasible way to analyze the structures of new synthetic drugs and obtain preliminary infrared profiles.