Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies

Abstract

The pyridine derivative ampyra (4-aminopyridine) has been quantum chemically investigated by using density functional theory approach (DFT) and vibrational spectroscopy investigation has been done. The B3LYP method and 6–311++G(d,p) basis set were used to get the optimized structure, vibrational frequencies, and other various parameters. Atoms in molecules theory (AIM) applied to determine the binding energies, ellipticity and isosurface projection by electron localization function. The computational results of IR and Raman have been compared with the reported spectra. The donor and acceptor interactions are studied by NBO analysis. The reactive areas of the molecule are obtained by molecular electrostatic potential (MEP) and Fukui functions. Obtained UV-Vis spectrum by TDDFT/PCM methods has also compared with reported experimental spectrum. The HOMO and LUMO energy results showed good exchange of charge happened inside the molecule. The bio-active probability of the molecule proved theoretically by the electrophilicity index. The biological studies like drug-likeness and molecular docking are carried out on the molecule.