title: QSAR of 1,1'-(1,2-ethylenebisbenzyl)bis(4-substitutedpyridinium) dibromides as choline kinase inhibitors: a different approach for antiproliferative drug design.
abstract: Ten new structures of a series of the title compounds were synthesized and screened for their activity to inhibit choline kinase under ex vivo conditions. Their inhibitory potency correlates with the 13C chemical shifts (in CD3OD) of the methylene group bearing the positively charged nitrogen. The inhibitory effect on proliferation against the HT-29 cell line is strongly dependent on its ability to inhibit the production of phosphorylcholine.
authors.affiliation: Departamento de Química Orgánica, Facultad de Farmacia, Granada, Spain.
authors.forename: J
authors.initials: J
authors.lastname: Campos
authors.forename: M C
authors.initials: MC
authors.lastname: Núñez
authors.forename: V
authors.initials: V
authors.lastname: Rodríguez
authors.forename: M A
authors.initials: MA
authors.lastname: Gallo
authors.forename: A
authors.initials: A
authors.lastname: Espinosa
mesh_terms: D002455:Cell Division / Q000187:drug effects; D002797:Choline Kinase / Q000037:antagonists & inhibitors*; D015195:Drug Design; D019073:HT29 Cells; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D011726:Pyridinium Compounds / Q000737:chemistry* / Q000494:pharmacology*; D016339:Spectrometry, Mass, Fast Atom Bombardment; D013329:Structure-Activity Relationship
chemical_list: D011726:Pyridinium Compounds; D002797:Choline Kinase