scholarly journals Computer-Aided Classification of New Psychoactive Substances

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Alina Bărbulescu ◽  
Lucica Barbeș ◽  
Cristian-Ştefan Dumitriu
Keyword(s):  
Chemical Structure ◽  
Molecular Similarity ◽  
Free Market ◽  
Synthetic Cannabinoids ◽  
Structural Similarity ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Heat Map ◽  
Qsar Analysis

The appearance on the free market of synthetic cannabinoids raised the researchers’ interest in establishing their molecular similarity by QSAR analysis. A rigorous criterion for classifying drugs is their chemical structure. Therefore, this article presents the structural similarity of two groups of drugs: benzoylindoles and phenylacetylindoles. Statistical analysis and clustering of the molecules are performed based on their numerical characteristics extracted using Cheminformatics methods. Their similarities/dissimilarities are emphasized using the dendrograms and heat map. The highest discrepancies are found in the phenylacetylindoles group.

Direct classification of new psychoactive substances in seized blotter papers by ATR-FTIR and multivariate discriminant analysis

2017 ◽  
Vol 133 ◽  
pp. 96-103 ◽  
Author(s):  
Leandro S.A. Pereira ◽  
Fernanda L.C. Lisboa ◽  
José Coelho Neto ◽  
Frederico N. Valladão ◽  
Marcelo M. Sena
Keyword(s):  
Discriminant Analysis ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Multivariate Discriminant Analysis ◽  
Multivariate Discriminant

Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Marcin Rojkiewicz ◽  
Piotr Kuś ◽  
Maria Książek ◽  
Joachim Kusz
Keyword(s):  
Chemical Structure ◽  
Crystallographic Data ◽  
New Psychoactive Substances ◽  
Monoclinic Space Group ◽  
Psychoactive Substances ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Analytical Laboratories

Cathinones belong to a group of compounds of great interest in the new psychoactive substances (NPS) market. Constant changes to the chemical structure made by the producers of these compounds require a quick reaction from analytical laboratories in ascertaining their characteristics. In this article, three cathinone derivatives were characterized by X-ray crystallography. The investigated compounds were confirmed as: 1-[1-(4-methylphenyl)-1-oxohexan-2-yl]pyrrolidin-1-ium chloride (1, C17H26NO+·Cl−, the hydrochloride of 4-MPHP), 1-(4-methyl-1-oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride (2; C16H24NO+·Cl−, the hydrochloride of α-PiHP) and methyl[1-(4-methylphenyl)-1-oxopentan-2-yl]azanium chloride (3; C13H20NO+·Cl−, the hydrochloride of 4-MPD). All the salts crystallize in a monoclinic space group: 1 and 2 in P21/c, and 3 in P21/n. To the best of our knowledge, this study provides the first detailed and comprehensive crystallographic data on salts 1–3.

scholarly journals Molecular Networking: A Useful Tool for the Identification of New Psychoactive Substances in Seizures by LC–HRMS

2020 ◽  
Vol 8 ◽  
Author(s):  
Flaminia Vincenti ◽  
Camilla Montesano ◽  
Francesca Di Ottavio ◽  
Adolfo Gregori ◽  
Dario Compagnone ◽  
...  
Keyword(s):  
Natural Product ◽  
Illicit Drugs ◽  
Synthetic Cannabinoids ◽  
New Psychoactive Substances ◽  
Nmr Analysis ◽  
Psychoactive Substances ◽  
Molecular Networking ◽  
Fentanyl Analogs ◽  
Global Concern ◽  
Product Search

New Psychoactive Substances (NPS) are a global concern since they are spreading at an unprecedented rate. Despite their commerce still being limited compared to traditional illicit drugs, the identification of NPS in seizures may represent a challenge because of the variety of possible structures. In this study we report the successful application of molecular networking (MN) to identify unexpected fentanyl analogs in two seizures. The samples were extracted with 1 mL of methanol and analyzed with an untargeted data-dependent acquisition approach by LC–HRMS. The obtained data were examined using the MN workflow within the Global Natural Product Search (GNPS). A job was submitted to GNPS by including both seizures and standard mixtures containing synthetic cannabinoids and fentanyls raw files; spectra obtained from standards were used to establish representative networks for both molecular classes. All synthetic cannabinoids in the mixture were linked together resulting in a molecular network despite their different fragmentation spectra. Looking at fentanyls, all the molecules with the typical 188.143 and 105.070 fragments were combined in a representative network. By exploiting the standard networks two unexpected fentanyls were found in the analyzed seizures and were putatively annotated as para-fluorofuranylfentanyl and (iso)butyrylfentanyl. The identity of these two fentanyl analogs was confirmed by NMR analysis. Other m/z ratios in the seizures were compatible with fentanyl derivatives; however, they appeared to be minor constituents, probably impurities or synthetic byproducts. The latter might be of interest for investigations of common fingerprints among different seizures.

Screening of 104 New Psychoactive Substances (NPS) and Other Drugs of Abuse in Oral Fluid by LC–MS-MS

2020 ◽  
Vol 44 (7) ◽  
pp. 697-707
Author(s):  
Kelly Francisco da Cunha ◽  
Karina Diniz Oliveira ◽  
Marilyn A Huestis ◽  
Jose Luiz Costa
Keyword(s):  
Oral Fluid ◽  
Drugs Of Abuse ◽  
Matrix Effects ◽  
Synthetic Cannabinoids ◽  
Screening Method ◽  
Simultaneous Detection ◽  
New Psychoactive Substances ◽  
Major Public Health Problem ◽  
Psychoactive Substances ◽  
Wide Range

Abstract New psychoactive substances (NPS) are a major public health problem, primarily due to the increased number of acute poisoning cases. Detection of these substances is a challenge. The aim of this research was to develop and validate a sensitive screening method for 104 drugs of abuse, including synthetic cannabinoids, synthetic cathinones, fentanyl analogues, phenethylamines and other abused psychoactive compounds (i.e., THC, MDMA, LSD and their metabolites) in oral fluid by liquid chromatography–tandem mass spectrometry (LC–MS-MS). The Quantisal™ oral fluid device was used to collect oral fluid samples. The oral fluid–elution buffer mixture (500-μL sample) was extracted with t-butyl methyl ether, and chromatographic separation was performed on a Raptor™ biphenyl column (100 × 2.1 mm ID, 2.7 μm), with a total run time of 13.5 min. Limits of detection were established at three concentrations (0.05, 0.1 or 1 ng/mL) for most analytes, except for acetyl norfentanyl and mescaline (5 ng/mL). Matrix effects were generally <20% and overall extraction recoveries >60%. The highest matrix effect was observed within the synthetic cannabinoid group (PB22, −55.5%). Lower recoveries were observed for 2C-T (47.2%) and JWH-175 (58.7%). Recoveries from the Quantisal™ device were also evaluated for all analytes (56.7–127%), with lower recoveries noted for 25I-NBOMe, valerylfentanyl and mCPP (56.7, 63.0 and 69.9%, respectively). Drug stability in oral fluid was evaluated at 15, 60 and 90 days and at 25, 4 and −20°C. As expected, greater stability was observed when samples were stored at −20°C, but even when frozen, some NPS (e.g., synthetic cannabinoids) showed more than 20% degradation. The method was successfully applied to the analysis of seven authentic oral fluid samples positive for 17 different analytes. The method achieved good sensitivity and simultaneous detection of a wide range of NPS.

Recent bionalytical methods for the determination of new psychoactive substances in biological specimens

Bioanalysis ◽  
2020 ◽  
Vol 12 (21) ◽  
pp. 1557-1595
Author(s):  
Ana Y Simão ◽  
Mónica Antunes ◽  
Hernâni Marques ◽  
Tiago Rosado ◽  
Sofia Soares ◽  
...  
Keyword(s):  
Acute Toxicity ◽  
Analytical Methods ◽  
Synthetic Cannabinoids ◽  
New Psychoactive Substances ◽  
Screening Methods ◽  
Psychoactive Substances ◽  
Clinical Action ◽  
One Step ◽  
Preparation Techniques

One of the problems associated with the consumption of new psychoactive substances is that in most scenarios of acute toxicity the possibility of quick clinical action may be impaired because many screening methods are not responsive to them, and laboratories are not able to keep pace with the appearance of new substances. For these reasons, developing and validating new analytical methods is mandatory in order to efficiently face those problems, allowing laboratories to be one step ahead. The goal of this work is to perform a critical review regarding bionalytical methods that can be used for the determination of new psychoactive substances (phenylethylamines, cathinones, synthetic cannabinoids, opioids, benzodiazepines, etc), particularly concerning sample preparation techniques and associated analytical methods.

scholarly journals Streets of the ‘spice zombies’: Dependence and poverty stigma in times of austerity

2019 ◽  
Vol 16 (1) ◽  
pp. 97-113 ◽  
Author(s):  
Liviu Alexandrescu
Keyword(s):  
Synthetic Cannabinoids ◽  
Public Spaces ◽  
Cultural Analysis ◽  
New Psychoactive Substances ◽  
The Political ◽  
Psychoactive Substances ◽  
Political Discourses ◽  
The United Kingdom ◽  
The Poor ◽  
National Media

Following the 2016 general ban on new psychoactive substances, synthetic cannabinoids (‘spice’-type drugs) have moved into unregulated street markets and have become popular among homeless populations in the United Kingdom. Images of so-called ‘spice zombies’, rough sleepers in public spaces experiencing severe substance-induced fits, have been used by local and national media to suggest the growing scale of the problem. This article proposes that such depictions should be read through a cultural analysis rooted in the political economy of austerity policies, where the twofold stigma of substance and welfare dependencies directs guilt at the poor, concealing the systemic cruelty of benefits reforms. Through the circulation of such tropes and the ridiculing of a superfluous abject underclass that embodies them, media and political discourses of the ‘broken society’ highlight an evident need for welfare reduction and more generally for the austerity project.

Chemical classification of new psychoactive substances (NPS)

2020 ◽  
pp. 105877
Author(s):  
Félix Zapata ◽  
José Manuel Matey ◽  
Gemma Montalvo ◽  
Carmen García-Ruiz
Keyword(s):  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Chemical Classification

MT-45: A new, dangerous legal high

2014 ◽  
Vol 10 (5) ◽  
pp. 301 ◽  
Author(s):  
Maurizio Coppola, MD ◽  
Raffaella Mondola, MD
Keyword(s):  
Prescription Drugs ◽  
Synthetic Cannabinoids ◽  
Epidemiological Data ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Legal Highs ◽  
Smart Drugs ◽  
Research Chemicals ◽  
Medical Emergencies ◽  
Legal High

Epidemiological data confirm that the use of new psychoactive substances is on the rise around the world.1 Numerous reports have described medical emergencies associated with the consumption of unconventional drugs of misuse bought in “head” or “smart” shops or online.1 New psychoactive substances, also referred as “legal highs,” “smart drugs,” or “research chemicals,” are a large group of both plant derivatives and synthetic compounds, also in combination, purposefully designed as legal alternatives to illicit substances of abuse. The most popular and widely-spread new psychoactive substances are synthetic cannabinoids and synthetic cathinones, however, various different compounds such as amphetamine-like molecules, arylcyclohexylamines, synthetic hallucinogens, prescription drugs and hormones have been found in recreational products marketed as legal highs.1

scholarly journals New psychoactive substances: psychiatrist's view

2019 ◽  
pp. 57-67
Author(s):  
Andrey Viktorovich Antsyborov ◽  
Irina Vladimirovna Dubatova
Keyword(s):  
Opioid Receptors ◽  
Psychotic Disorders ◽  
Synthetic Cannabinoids ◽  
Designer Drugs ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Gaba A ◽  
Psychoactive Effects ◽  
Legal High ◽  
Derivatives Of

Appearing not long ago, new psychoactive substances (designer drugs), including synthetic cannabinoids, derivatives of cathinone, phenethylamines, new stimulants, synthetic opioids, tryptamine derivatives, phencyclidine, piperazine, the GABA (A/B) receptors agonists, have become a serious problem for consumers and for physicians. Consumers of these substances are attracted primarily by the intensity of psychoactive effects, and the «legal high» declared by the black manufacturers, which indicates that significant difficulties in a laboratory identification of new surfactants. Designer drugs, when ingested, can be influenced on many neurotransmitter pathways/receptors: dopamine, cannabinoid (CB1), GABA (A/B), 5-HT2A, glutamate, and k-opioid receptors (KOR), the imbalance of which leads to the development of polymorphic psychotic disorders.

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