Abstract
Propafenone also identified as 1-[2-[2‑hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one was analysed for its structural, non-linear optical, electronic and biological properties. Characterisation of the title compound has been carried out employing FT-IR and FT-Raman, UV–Vis and NMR spectroscopic techniques. All the experimental results were compared with the result computed using DFT (B3LYP) with 6–311++G(d,p) basis set and was found to be in accord. Complete vibrational analysis was carried out using the Potential Energy Distribution (PED) values. Frontier molecular orbital analysis gave the energy gap between the HOMO and LUMO levels, aiding in forecasting other electronic properties. This work further discusses in detail, Natural Bond Orbital (NBO) analysis, Molecular Electrostatic Potential (MEP), Electron Localisation function (ELF), Local orbital locator (LOL), NMR and hyperpolarizability calculation. In addition, Drug Likeness (Lipinski's rule of five) was done on the title compound. Further, molecular docking studies were conducted for the title compound with 3CHW protein as the vital part of this research exploration.
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