FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol

Abstract

1-(Phenyl(piperidin-1-yl)methyl)naphthalene-2-ol was synthesized and characterized utilizing spectroscopic techniques (FT-IR, FT-Raman, UV–Visible, NMR, Mass and CHNS analysis). The synthesized compound chemical structure was optimized using the Density Functional Theory (DFT) B3LYP/6-311G (d,p) basis set. The computational studies including NMR chemical shift value, vibrational frequencies, natural bond orbital (NBO), frontier molecular orbital (FMO), molecular electrostatic potential (MEP), HOMO-LUMO, NLO, dipole moment, Mulliken charge analysis, thermal studies and potential energy surface (PES) analysis. Molecular docking studies were also carried out for Haemophilus influenza protein with target molecule using Autodock 4.2 versions and showed potential inhibitor activity against Haemophilus influenzae diseases.

Keywords

• DFT
• FT-IR
• FT-Raman
• MEP
• Molecular docking