title: Experimental, anticancer activity and density functional theory study on the vibrational spectra of 2-(4-fluorobenzylideneamino) propanoic acid.
abstract: 2-(4-Fluorobenzylideneamino) propanoic acid was synthesized through the reaction of 4-fluorobenzaldehyde and alpha-alanine in refluxing EtOH. Its structure was verified by (1)H NMR, FTIR and Raman spectroscopy. The ground-state geometries were optimized at B3LYP/6-31G*, B3LYP/6-31+G** and B3LYP/6-31G** level without symmetry constrains. The vibrational wavenumbers of 4-FA were calculated at same level. The scaled theoretical spectra using B3LYP methods are in a good agreement with the experimental ones. The title compound was tested for anticancer activity of the Hela cell line (using an MTT viability assay) with an IC(50) 166.6 microg/mL.
authors.affiliation: Key Laboratory for the Synthesis and Application of Organic Functional Molecules, Ministry of Education, Hubei University, Wuhan 430062, People's Republic of China. amin0241@sina.com
authors.forename: Min
authors.initials: M
authors.lastname: Ruan
authors.forename: Yong
authors.initials: Y
authors.lastname: Ye
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
authors.forename: Qiongyao
authors.initials: Q
authors.lastname: Zhang
authors.forename: Yueping
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D004354:Drug Screening Assays, Antitumor; D006367:HeLa Cells; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D011422:Propionates / Q000737:chemistry* / Q000494:pharmacology*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000970:Antineoplastic Agents; D011422:Propionates; C029658:propionic acid