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Selective solid phase extraction of JWH synthetic cannabinoids by using computationally designed peptides.

Marcello Mascini1, Camilla Montesano2, German Perez3

  • 1Faculty of Bioscience and Technology for Food, Agriculture and Environment, University of Teramo, 64100 Teramo, Italy; Department of Analytical Chemistry, Faculty of Chemistry, University Complutense of Madrid, 28040 Madrid, Spain.

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Summary

Researchers developed selective peptide-based sorbents for detecting synthetic cannabinoids. The VYWLVW hexapeptide showed strong binding to JWH 018, enabling detection in hair samples.

Keywords:
Liquid chromatography–mass spectrometryMolecular dockingPeptidesSolid phase extractionSynthetic cannabinoidsVirtual screening

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Area of Science:

  • Analytical Chemistry
  • Biochemistry
  • Materials Science

Background:

  • Development of selective sorbent materials is crucial for identifying structural analogs of drugs.
  • Synthetic cannabinoids pose challenges due to their structural diversity and potential for misuse.
  • Computational design and experimental validation are key for creating effective analytical tools.

Purpose of the Study:

  • To design and prepare selective hexapeptide-based sorbents for simultaneous extraction of synthetic cannabinoids.
  • To investigate the binding specificity of computationally designed peptides against a panel of synthetic cannabinoids.
  • To demonstrate the practical application of these sorbents in real-world sample analysis, such as hair matrices.

Main Methods:

  • Computational design of two hexapeptides (VYWLVW and YYIGGF) using virtual screening.
  • Experimental validation using solid-phase extraction (SPE) and ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS).
  • Determination of binding constants and cross-reactivity studies with other drug classes.

Main Results:

  • The hexapeptide VYWLVW exhibited strong binding affinity for JWH 018 (15.58±2.03×10^6 M^-1), significantly higher than other tested synthetic cannabinoids.
  • A similar but weaker binding trend was observed for the hexapeptide YYIGGF, highlighting the role of tryptophan residues.
  • The peptide sorbents demonstrated high specificity for synthetic cannabinoids, with no cross-reactivity observed for cocaine, morphine, phencyclidine, and methamphetamine.

Conclusions:

  • Computationally designed hexapeptides can serve as selective sorbents for synthetic cannabinoids.
  • The VYWLVW peptide is a promising candidate for the specific extraction and detection of JWH 018.
  • Peptide-modified sorbent materials offer a viable approach for detecting synthetic cannabinoids in complex matrices like hair.