Vibrational spectroscopic, DFT studies and molecular docking on (2R)-2-acetamido-N-benzyl-3-methoxy propanamide as an antineuropathic pain drug

Spectroscopic characterization of (2R)-2-acetamido-N-benzyl-3-methoxy propanamide was carried out. Experimental results of FT-IR and FT Raman were compared to the computational results obtained using DFT calculations. The complete vibrational assignment for wavenumbers were done using PED. Energy gap using HOMO-LUMO was obtained. Low electrophilicity index value of the title compound predicts its biologically active nature. The reactive sites were predicted using MEP plot. Stabilization energies and donor–acceptor interactions were studied using NBO analysis. Molecular docking studies was carried out to establish the potential of the chemical to act as an antineuropathic pain drug. The protein–ligand interactions for 2ILK protein with the title compound explains its ability to act as an antineuropathic pain drug.