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

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. (C) 2018 Elsevier B.V. All rights reserved.