ABSTRACT
Psilocin, or 4-HO-DMT (or 3-(2-dimethylaminoethyl)-1H-indol-4-ol), is a psychoactive alkaloid substance from the tryptamine family, isolated from Psilocybe mushrooms. This substance is being studied by various research groups because it has a clear therapeutic effect in certain dosages. In this work, the study of the structure and properties of psilocin was carried using theoretical methods: the effects of polar solvents (acetonitrile, dimethylsulfoxide, water, and tetrahydrofuran) on the structural parameters, spectroscopic properties (Raman, IR, and UV-Vis), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) surface, and nonlinear optical parameters (NLO). Theoretical calculations were performed at the B3LYP/6-311++G(d,p) level by the density functional theory (DFT) method. IEFPCM was used to account for solvent effects. The types and nature of non-covalent interactions (NCI) between psilocin and solvent molecules were determined using Atoms in Molecules (AIM), the reduced density gradient method (RDG), the electron localization function (ELF), and the localization orbital locator (LOL). Experimental and calculated FT-IR, FT-Raman, and UV-Vis spectra were compared and found to be in good agreement.
ABSTRACT
In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title compound have been optimized. Molecular electrostatic potential (MEP) was computed using the B3LYP/6-311++G(d,p) level of theory. The time-dependent density functional theory (TD-DFT) approach was used to simulate the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) on the one hand to achieve the frontier orbital gap and on the other hand to calculate the UV-visible spectrum of the compound in gas phase and for different solvents. In addition, electronic localization function and Fukui functions were carried out. Intermolecular interactions were discussed by the topological AIM (atoms in molecules) approach. The thermodynamic functions have been reported with the help of spectroscopic data using statistical methods revealing the correlations between these functions and temperature. To describe the non-covalent interactions, the reduced density gradient (RDG) analysis is performed. To study the biological activity of the compound of the molecule, molecular docking studies were executed on the active sites of BRD2 inhibitors and to explore the hydrogen bond interaction, minimum binding energies with targeted receptors such as PDB ID: 5IBN, 3U5K, 6CD5 were calculated.
ABSTRACT
INTRODUCTION: Providing comprehensive tobacco addiction treatment to smokers admitted to acute care settings represents an opportunity to realise major health resource savings and population health improvements. METHODS: The CURE project is a hospital-wide tobacco addiction treatment service piloted in Wythenshawe Hospital, Manchester, UK. The core components of the project are electronic screening of all patients to identify smokers; the provision of brief advice and pharmacotherapy by frontline staff; opt-out referral of smokers to a specialist team for inpatient behavioural interventions; and continued support after discharge. RESULTS: From 01 October 2018 to 31 March 2019, 92% (13,515/14,690) of adult admissions were screened for smoking status, identifying 2,393 current smokers. Of these, 96% were given brief advice to quit by the admitting team. Through the automated 'opt-out' referral process, 61% patients completed inpatient behavioural interventions with a specialist cessation practitioner (69% within the first 48 hours of admission). Overall, 66% of smokers were prescribed pharmacotherapy. Over one in five of all smokers admitted during this pilot reported that they were abstinent from smoking 12 weeks after discharge (22%) at a cost £183 per quit. DISCUSSION: National implementation of this cost-effective programme would be likely to generate substantial benefits to public health.
