FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} - l-alanine - glycine ethyl ester.

Abstract

FT-Raman and FT-IR spectra of N-{(meta-ferrocenyl) Benzoyl} - l-alanine - glycine ethyl ester were recorded in solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering intensities were calculated by using density functional method(B3LYP) with 6-31G(d, p) basis set. Vibrational assignment of the molecule was done by using potential energy distribution analysis. Natural bond orbital analysis, Mulliken charge analysis and HOMO-LUMO energy were used to elucidate the reasons for intra molecular charge transfer. Docking studies were conducted to predict its anticancer activity.

• Authors: T S Xavier, Peter T M Kenny, D Manimaran, I Hubert Joe
• Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (Spectrochim Acta A Mol Biomol Spectrosc) Vol. 145 Pg. 523-530 (Jun 15 2015) ISSN: 1873-3557 [Electronic] England
• PMID: 25797227 (Publication Type: Journal Article)
• Copyright: Copyright © 2015 Elsevier B.V. All rights reserved.

Chemical References

• Dipeptides
• Ferrous Compounds
• N-((meta-ferrocenyl)benzoyl)alanine-glycine ethyl ester
• glycine ethyl ester
• Glycine

Topics

• Computer Simulation
• Dipeptides (chemistry)
• Ferrous Compounds (chemistry)
• Glycine (analogs & derivatives, chemistry)
• Hydrogen Bonding
• Models, Molecular
• Molecular Conformation
• Molecular Docking Simulation
• Quantum Theory
• Spectroscopy, Fourier Transform Infrared
• Spectrum Analysis, Raman
• Thermodynamics
• Vibration