Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods

Author(s)

Sinhorini, Luiz F. C. ^{[1, 2]} ; Rodrigues, Caio H. P. ^{[1, 2]} ; Leite, Vitor B. P. ^[3] ; Bruni, Aline T. ^{[1, 2]}

Affiliation

^[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil

^[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, Inst Nacl Ciencia & Tecnol Forense, BR-14040901 Ribeirao Preto, SP - Brazil

^[3] Univ Estadual Paulista UNESP, Dept Fis, Inst Biociencias Letras & Ciencias Exatas, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil

• Document type: Journal article
• Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1204, OCT 2021.
• Web of Science Citations: 0

Abstract

Non-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. New structures are emerging rapidly, and there is a lack of information for characterization. It makes their chemical identification difficult. In this scenario, in silico methods have become an alternative to study these systems. Here, we have applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized NPFs. A multivariate classification was used to establish the main spectral characteristics of these substances. Similarities between theoretical and experimental spectra were determined through vibrational frequencies comparison, KullbackLeibler divergence, and SIMCA evaluation. The in silico methods provided valuable information about illegal substances and proved helpful in predict the spectroscopic properties of new fentanyl analogous drugs. (AU)

• FAPESP's process: 16/19766-1 - Biological macromolecules energy landscapes with applications in biotechnology and in biomedicine
• Grantee: Vitor Barbanti Pereira Leite
• Support Opportunities: Regular Research Grants
• FAPESP's process: 19/22540-3 - Studies of energy landscapes of biological macromolecules
• Grantee: Vitor Barbanti Pereira Leite
• Support Opportunities: Regular Research Grants