Molecular docking, vibrational spectroscopy studies of (RS)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one: A potential adrenaline uptake inhibitor

• Published in: Journal of molecular structure 2018-12, Vol.1173, p.251-260
• Main Authors: Sevvanthi, S., Muthu, S., Raja, M.
• Format: Article
• Language: English
• Subjects: DFT; FT-Raman; FTIR; MEP; Molecular docking; Protein-ligand interaction
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.07.001

The molecule (RS)-2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-one (2B3CP) was optimized utilizing density functional theory (DFT) with B3LYP/6–311++G (d,p) basis set. The vibrational frequencies and potential energy distribution (PED) of 2B3CP molecules were calculated and compared with experimental calculations. The reactivity nature of the molecule was analyzed with various DFT methods such as local reactivity descriptors, Molecular electrostatic potential (MEP), Frontier Molecular orbitals (FMOs), Natural bond orbitals (NBO), etc. The molecular docking analysis reveals that inhibitory nature of the 2B3CP molecule with Adrenaline uptake inhibitor (PDB ID: 2AN5) protein act as neurotransmitter for Central nervous system (CNS) drug discovery. Hence, the present studies report the structural and bioactive nature of the title molecule. [Display omitted] •Molecular docking studies suggest that the compound exhibit adrenaline uptake inhibitor.•Spectroscopic analysis was done by experimental and DFT methods.•The complete assignments of FT-IR and FT-Raman modes were proposed based on the calculated PED % values.•NBO analysis was carried out and thermodynamic properties were predicted.•Hyperpolarizability, HOMO, LUMO energies and Fukui functions were calculated.