COMPUTATION-GUIDED APPROACHES FOR RAPID DETECTION OF NEW PSYCHOACTIVE SUBSTANCES: CATHINONE FAMILY

Vol 2, 2023 - 165034
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Abstract

DFT computations reveal crucial electronic properties of cathinone analogs for spot test development;
Employing PCA to unveil links between electronic properties and positive spot test outcomes;
Quantum calculations expose oxidation potential trends in cathinones, enhancing identification accuracy;
HOMO energy emerges as pivotal for positive predictions, bolstering detection methods' efficiency;
Integrating modeling and chemometrics advances drug detection, benefiting analytical chemistry and toxicology fields.

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Institutions
  • 1 Universidade Federal Fluminense
Track
  • Bio- e Quimioinformatics
Keywords
DFT; Cathinones; Chemometric analysis; Principal component Analysis (PCA)