title: 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: Govt. College for Women, Thiruvananthapuram 695 014, Kerala, India; Center for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India. Electronic address: xavierkattukulam@gmail.com.
authors: T S
authors: TS
authors: Xavier
authors: School of Chemical Sciences, Dublin City University, Glasnevin, Dublin 9, Ireland.
authors: Peter T M
authors: PTM
authors: Kenny
authors: Center for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
authors: D
authors: D
authors: Manimaran
authors: Center for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
authors: I Hubert
authors: IH
authors: Joe
mesh_terms: D003198:Computer Simulation; D004151:Dipeptides / Q000737:chemistry*; D005296:Ferrous Compounds / Q000737:chemistry*; D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D004151:Dipeptides; D005296:Ferrous Compounds; C000604047:N-((meta-ferrocenyl)benzoyl)alanine-glycine ethyl ester; C022010:glycine ethyl ester; D005998:Glycine
keywords: Density functional theory; Docking; FT-Raman; FTIR; Intramolecular charge transfer; Natural bond orbital analysis