title: The relationship between molecular structure and biological activity of alkali metal salts of vanillic acid: spectroscopic, theoretical and microbiological studies.
abstract: In this paper we investigate the relationship between molecular structure of alkali metal vanillate molecules and their antimicrobial activity. To this end FT-IR, FT-Raman, UV absorption and (1)H, (13)C NMR spectra for lithium, sodium, potassium, rubidium and caesium vanillates in solid state were registered, assigned and analyzed. Microbial activity of studied compounds was tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Proteus vulgaris, Bacillus subtilis and Candida albicans. In order to evaluate the dependence between chemical structure and biological activity of alkali metal vanillates the statistical analysis was performed for selected wavenumbers from FT-IR spectra and parameters describing microbial activity of vanillates. The geometrical structures of the compounds studied were optimized and the structural characteristics were determined by density functional theory (DFT) using at B3LYP method with 6-311++G** as basis set. The obtained statistical equations show the existence of correlation between molecular structure of vanillates and their biological properties.
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Białystok, Poland.
authors.forename: Renata
authors.initials: R
authors.lastname: Świsłocka
authors.forename: Jolanta
authors.initials: J
authors.lastname: Piekut
authors.forename: Włodzimierz
authors.initials: W
authors.lastname: Lewandowski
mesh_terms: D001419:Bacteria / Q000187:drug effects / Q000254:growth & development; D005658:Fungi / Q000187:drug effects / Q000254:growth & development; D009682:Magnetic Resonance Spectroscopy; D008672:Metals, Alkali / Q000737:chemistry* / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D011789:Quantum Theory; D012492:Salts / Q000737:chemistry* / Q000494:pharmacology*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014641:Vanillic Acid / Q000737:chemistry* / Q000494:pharmacology*; D014732:Vibration
chemical_list: D008672:Metals, Alkali; D012492:Salts; D014641:Vanillic Acid