Structure activity relationship, vibrational spectral investigation and molecular docking analysis of anti-neuronal drug 4-(2-Aminoethyl) morpholine

Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the anti-neuronal drug 4-(2-aminoethyl) morpholine. The geometry, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions have been exposed by natural bond orbital analysis. Analysis of SERS bands in comparison to the normal Raman spectrum indicates the chemisorption of the drug on the silver surface. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Effective docking of the drug molecule with 2C6C protein also enhances its bioactive nature.