Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1034, Issue -, Pages 119-127Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2012.09.004
Keywords
FT-IR; FT-Raman; NBO; Conjugation; NCA; Molecular docking
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The Fourier transform Raman and infrared spectra of anti-neurodegenerative drug Levodopa (L-3,4-dihydroxy phenyl alanine) in crystalline form have been recorded and analyzed. The optimized geometry, intermolecular hydrogen bonding, and harmonic vibrational wavenumbers of Levodopa have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry has been compared with the experimental data. The assignments of the vibrational spectra have been carried out with the aid of normal co-ordinate analysis following the scaled quantum mechanical force field methodology. The strong doubly hydrogen bonded interface of the dimerized system is well demonstrated by the natural bond orbital analysis. The biological activity of substituents like carboxylic acid, hydroxyl groups of the catechol ring and amino group are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking. (C) 2012 Elsevier B.V. All rights reserved.
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