Dataset Information

Identification and Analytical Characterization of a Novel Synthetic Cannabinoid-Type Substance in Herbal Material in Europe.

ABSTRACT: The rapid diffusion of new psychoactive substances (NPS) presents unprecedented challenges to both customs authorities and analytical laboratories involved in their detection and characterization. In this study an analytical approach to the identification and structural elucidation of a novel synthetic cannabimimetic, quinolin-8-yl-3-[(4,4-difluoropiperidin-1-yl) sulfonyl]-4-methylbenzoate (2F-QMPSB), detected in seized herbal material, is detailed. An acid precursor 4-methyl-3-(4,4-difluoro-1-piperidinylsulfonyl) benzoic acid (2F-MPSBA), has also been identified in the same seized material. After extraction from the herbal material the synthetic cannabimimetic, also referred to as synthetic cannabinoid receptor agonists or "synthetic cannabinoids", was characterized using gas chromatography-mass spectrometry (GC-MS), ¹H, ¹³C, ¹⁹F and ¹⁵N nuclear magnetic resonance (NMR) and high-resolution tandem mass spectrometry (HR-MS/MS) combined with chromatographic separation. A cheminformatics platform was used to manage and interpret the analytical data from these techniques.

SUBMITTER: Tsochatzis ED

PROVIDER: S-EPMC7913736 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Identification and Analytical Characterization of a Novel Synthetic Cannabinoid-Type Substance in Herbal Material in Europe.

Tsochatzis Emmanouil D ED Alberto Lopes Joao J Holland Margaret V MV Reniero Fabiano F Palmieri Giovanni G Guillou Claude C

Molecules (Basel, Switzerland) 20210203 4

The rapid diffusion of new psychoactive substances (NPS) presents unprecedented challenges to both customs authorities and analytical laboratories involved in their detection and characterization. In this study an analytical approach to the identification and structural elucidation of a novel synthetic cannabimimetic, quinolin-8-yl-3-[(4,4-difluoropiperidin-1-yl) sulfonyl]-4-methylbenzoate (2F-QMPSB), detected in seized herbal material, is detailed. An acid precursor 4-methyl-3-(4,4-difluoro-1-p ...[more]

PMID: 33546439

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Project description:Synthetic cannabinoid receptor agonists (SCRAs) are compounds that mimic the pharmacology of the psychoactive components in cannabis. These compounds are structurally diverse, inexpensive, commercially available, and difficult to identify with modern analytical methods, making them highly accessible for recreational use. Suspected SCRA toxicity, which can present with a breadth of cardiovascular, gastrointestinal, and neurological disturbances, is currently addressed through symptom management followed by a toxicological screening that often occurs long after patient discharge. Here, we report the development of four cross-reactive anti-SCRA bioconjugate vaccines as a platform for developing improved diagnostic and therapeutic interventions against SCRA intoxication, using SCRA-resembling small molecule haptens that combine common subregional motifs occurring within and across different generations of SCRA molecules. Using a combination of multiplexed competitive ELISA screening and chemoinformatic analyses, it was found that the antibodies resulting from vaccination with these bioconjugates demonstrated their ability to detect multiple SCRAs with a Tanimoto minimum common structure score of 0.6 or greater, at concentrations below 8 ng/mL. The scope of SCRAs detectable using these haptens was found to include both bioisosteric and non-bioisosteric variants within the core and tail subregions, as well as SCRAs bearing valine-like head subregions, which are not addressed by commercially available ELISA screening approaches. Vaccination with these bioconjugates was also found to prevent the changes in locomotion and body temperature that were induced by a panel of SCRAs at doses of 1 and 3 mg/kg. Further refinement of this genericized hapten design and cross-reactivity-prioritizing approach may enable the rapid detection of otherwise cryptic SCRAs that arise during overdose outbreaks, and could ultimately lead to identification of monoclonal antibody species applicable for overdose reversal.

Project description:Aortic dissection (AD) involves tearing of the medial layer, creating a blood-filled channel called false lumen (FL). To treat dissections, clinicians are using endovascular therapy using stent grafts to seal the FL. This procedure has been successful in reducing mortality but has failed in completely re-attaching the torn intimal layer. The use of computational analysis can predict the radial forces needed to devise stents that can treat ADs. To quantify the hyperelastic material behavior for therapy development, we harvested FL wall, true lumen (TL) wall, and intimal flap from the middle and distal part of five dissected aortas. Planar biaxial testing using multiple stretch protocols were conducted on tissue samples to quantify their deformation behavior. A novel non-linear regression model was used to fit data against Holzapfel-Gasser-Ogden hyperelastic strain energy function. The fitting analysis correlated the behavior of the FL and TL walls and the intimal flap to the stiffness observed during tensile loading. It was hypothesized that there is a variability in the stresses generated during loading among tissue specimens derived from different regions of the dissected aorta and hence, one should use region-specific material models when simulating type-B AD. From the data on material behavior analysis, the variability in the tissue specimens harvested from pigs was tabulated using stress and coefficient of variation (CV). The material response curves also compared the changes in compliance observed in the FL wall, TL wall, and intimal flap for middle and distal regions of the dissection. It was observed that for small stretch ratios, all the tissue specimens behaved isotropically with overlapping stress-stretch curves in both circumferential and axial directions. As the stretch ratios increased, we observed that most tissue specimens displayed different structural behaviors in axial and circumferential directions. This observation was very apparent in tissue specimens from mid FL region, less apparent in mid TL, distal FL, and distal flap tissues and least noticeable in tissue specimens harvested from mid flap. Lastly, using mixed model ANOVAS, it was concluded that there were significant differences between mid and distal regions along axial direction which were absent in the circumferential direction.

Dataset Information

Identification and Analytical Characterization of a Novel Synthetic Cannabinoid-Type Substance in Herbal Material in Europe.

Publications

Identification and Analytical Characterization of a Novel Synthetic Cannabinoid-Type Substance in Herbal Material in Europe.

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