Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.
A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed.
Research Scholar, Sri Chandrasekharendra Saraswathi Viswa Mahavidyalaya, Kanchipuram 631561, Tamil Nadu, India; Department of Physics, DMI College of Engineering, Palanchur, Tamil Nadu, India. Electronic address: umas.umas@gmail.com.
J
J
Uma Maheswari
Department of Physics, Sri Venkateswara College of Engineering, Pennalur, Tamil Nadu, India.
S
S
Muthu
Department of Physics, University of Helsinki, P.O. Box 64, FIN-00014 Helsinki, Finland.
Tom
T
Sundius
D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D018697:Nootropic Agents / Q000737:chemistry* / Q000494:pharmacology; D010889:Piracetam / Q000737:chemistry* / Q000494:pharmacology; D011506:Proteins / Q000378:metabolism; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D018697:Nootropic Agents; D011506:Proteins; D010889:Piracetam
Docking; FT-Raman; NCA; PES; TD-DFT; Vibrational analysis