Microscopic Analysis of Cathinone Derivative 4-Fluoromethcathinone Hydrochloride using Density Functional Theory and its Mechanism of Interaction with Biogenic Amine Neurotransmitter

Synthetic cathinones, a new psychoactive substance more commonly known as bath salts, are designer drugs that pose a considerable challenge for prevention and treatment. A large number of such cathinone derivatives have been synthesized recently and the market is flooded with such synthetic psychoactive cathinone derivatives. Considering the possibility for misuse and adverse impacts on human health, it is crucial to collect analytical data on the newly synthesized cathinone derivatives available in the market. Therefore, it is essential to understand the most accurate identification of these substances and to establish a more efficacious therapy mechanism. Herein, a cathinone derivative 4-fluoromethcathinone hydrochloride (FMPHC) has been investigated using density functional theory (DFT). Systematic theoretical analysis for the optimized geometry, FT-Raman, FT-IR spectra and molecular reactivity descriptors such as HOMO-LUMO and molecular electrostatic potential (MEP) of this cathinone derivative is reported. The intra- and inter-molecular interactions of FMPHC crystal were analyzed using NBO analysis and Hirshfeld surface analysis, respectively. In silico molecular docking between the FMPHC ligand and a biogenic amine neurotransmitter, the norepinephrine transporter (hNET) responsible for alertness, arousal, and pain sensation is conducted to understand the mechanism of interaction of the norepinephrine transporter (hNET) with FMPHC.