title: Electronic structure and biological activity of nucleobases.
abstract: HeI and HeII photoelectron spectra of 6-chloro-1,3-dimethyluracil have been measured. The assignment of the spectrum was made by comparison with photoelectron spectra of related compounds and by high-level OVGF calculations. The electronic structure changes in substituted nucleobases are discussed on the basis of photoelectron spectroscopic data. The electronic structure data are compared with structure-activity relationships regarding enzyme inhibition and complex formation. The electronic structure data give some insight into the nature of binding between nucleobases' derivatives and different enzymes whose activity they inhibit.
authors.affiliation: Department of Chemistry, National University of Singapore, 10 Kent Ridge Crescent, Singapore 117543, Singapore. chmigorn@nus.edu.sg
authors.forename: Igor
authors.initials: I
authors.lastname: Novak
authors.forename: Branka
authors.initials: B
authors.lastname: Kovac
mesh_terms: D004583:Electrons; D007477:Ions / Q000737:chemistry; D015394:Molecular Structure; D013057:Spectrum Analysis; D055672:Static Electricity; D013329:Structure-Activity Relationship; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D007477:Ions; D014498:Uracil; C070275:6-chloro-1,3-dimethyluracil