Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

Divya Bhikharee; Lydia Rhyman; Ponnadurai Ramasami

doi:10.1039/d2ra07044h

Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

RSC Adv. 2023 Jan 30;13(6):4077-4088. doi: 10.1039/d2ra07044h. eCollection 2023 Jan 24.

Authors

Divya Bhikharee¹, Lydia Rhyman¹, Ponnadurai Ramasami^{1

2}

Affiliations

¹ Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius Réduit 80837 Mauritius p.ramasami@uom.ac.mu.
² Department of Chemistry, University of South Africa Private Bag X6 Florida 1710 South Africa.

Abstract

In this study, we used computational methods to investigate the interaction of amphetamine (AMP) with 1,2-indanedione (IND) and 1,8-diazafluoren-9-one (DFO) so as to understand whether AMP can be detected in latent fingerprints using either of these reagents. The results show that the binding energies of AMP with IND and DFO were enhanced by the presence of amino acid from -9.29 to -12.35 kcal mol^-1 and -7.98 to -10.65 kcal mol^-1, respectively. The physical origins of these interactions could be better understood by symmetry-adapted perturbation theory. The excited state properties of the binding structures with IND demonstrate distinguishable absorption peaks in the UV-vis spectra but zero fluorescence. Furthermore, the UV-vis spectra of the possible reaction products between AMP and the reagents reveal absorption peaks in the visible spectrum. Therefore, we could predict that reaction of AMP with IND would be observable by a reddish colour while with DFO, a colour change to violet is expected. To conclude, the reagents IND and DFO may be used to detect AMP by UV-vis spectroscopy and if their reactions are allowed, the reagents may then act as a potentially rapid, affordable and easy colorimetric test for AMP in latent fingerprints without destruction of the fingerprint sample.