The detection of trace adulterants in opioid samples is an important aspect of drug checking, a harm reduction measure that is required as a result of the variability and unpredictability of the illicit drug supply. While many analytical methods are suitable for such analysis, community-based approaches require techniques that are amenable to point-of-care applications with minimal sample preparation and automated analysis. We demonstrate that surface-enhanced Raman spectroscopy (SERS), combined with a random forest classifier, is able to detect the presence of two common sedatives, bromazolam (0.32-36% w/w) and xylazine (0.15-15% w/w), found in street opioid samples collected as a part of a community drug checking service. The Raman predictions, benchmarked against mass spectrometry results, exhibited high specificity (88% for bromazolam, 96% for xylazine) and sensitivity (88% for bromazolam, 92% for xylazine) for the compounds of interest. We additionally provide evidence that this exceeds the performance of a more conventional approach using infrared spectral data acquired on the same samples. This demonstrates the feasibility of SERS for point-of-care analysis of challenging multicomponent samples containing trace adulterants.
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http://dx.doi.org/10.1021/acs.analchem.4c01271 | DOI Listing |
J Chem Theory Comput
January 2025
Computational Chemistry and Molecular Biophysics Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse - Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
We have developed a method that uses energy landscapes of unbound and bound ligands to compute reorganization free energies for end-point binding free-energy calculations. The method is applied to our previous simulations of fentanyl derivatives bound to the μ opioid receptor in different orientations. Whereas the mean interaction energy provides an ambiguous ranking of binding poses, interaction entropy and ligand reorganization strongly penalize geometric decoys such that native poses observed in CryoEM structures are best ranked.
View Article and Find Full Text PDFMol Psychiatry
January 2025
Turku PET Centre, University of Turku, Turku, Finland.
Anorexia nervosa (AN) is a severe psychiatric disorder, characterized by restricted eating, fear to gain weight, and a distorted body image. Mu-opioid receptor (MOR) functions as a part of complex opioid system and supports both homeostatic and hedonic control of eating behavior. Thirteen patients with AN and thirteen healthy controls (HC) were included in this study.
View Article and Find Full Text PDFJ Surg Res
January 2025
Division of Pharmaceutical Evaluation and Policy, University of Arkansas for Medical Sciences, Little Rock, Arkansas. Electronic address:
Introduction: Opioids remain the gold standard for treating acute pain, whereas overprescribing occurs regularly in the postoperative setting with little clinical guidance. The objective of this study is to examine whether the length of surgery is an independent risk factor for opioid overprescribing at discharge.
Methods: We conducted a retrospective case-control study to determine if there is an association between the length of surgery and overprescribed opioids.
Clin Neurol Neurosurg
January 2025
Department of Neurosurgery, Tufts Medical Center, Tufts University School of Medicine, Boston, MA 02111, USA.
Objective: Pain management surrounding lumbar spine surgery is a complex topic. Though some authors suggest that preoperative opioid use is a negative prognostic factor, its association with patient-reported outcomes and satisfaction after surgery remains controversial. We aimed to uncover the effect of preoperative opioid use on long-term outcomes using a national sample.
View Article and Find Full Text PDFSensors (Basel)
January 2025
Department of Environmental Toxicology, Texas Tech University, Lubbock, TX 79409, USA.
Human nails have recently become a sample of interest for toxicological purposes. Multiple studies have proven the ability to detect various analytes within the keratin matrix of the nail. The analyte of interest in this study is fentanyl, a highly dangerous and abused drug in recent decades.
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