Chemistry: Synergy of Experimental and Theoretical Chemistry Methods in Identification of Novel Psychoactive Substances

The exploration of novel psychoactive substances stands as an imperative pursuit within forensic science, aiming to elucidate, classify, and comprehend the impact of emergent compounds encountered in legal contexts. This investigation significantly aids in conducting precise toxicological analyses, crucial for accurate identification and contributes to the establishment of exhaustive databases pivotal for law enforcement and regulatory agencies. Leveraging advanced experimental techniques, notably spectroscopic and chromatographic methods, serves as an invaluable tool for swift, precise, and reliable identification and quantification of these substances, essential when rapid and accurate results are imperative. Complementary quantum-chemical methodologies play a pivotal role in predicting and assigning spectra and determining reactivity, especially in instances where critical data might be absent. Additionally, employing molecular docking and dynamic simulations facilitates the evaluation of their potential biological effects and the associated risks to human health. This comprehensive collection encourages the submission of original articles and reviews focusing on the application of experimental and theoretical methods in delineating the characteristics of novel psychoactive substances, their precursors, and analogs. Authors are encouraged to present not only newly discovered compounds found at crime scenes but also analogs synthesized for in-depth exploration of their biological effects.