title: Structure-activity relationships and molecular docking of novel dihydropyrimidine-based mitotic Eg5 inhibitors.
abstract: Dihydropyrimidine-based compounds belong to the first discovered inhibitors of the human mitotic kinesin Eg5. Although they are used by many research groups as model compounds for chemical genetics, considerably less emphasis has been placed on the improvement of this type of inhibitor, with the exception of two recent studies. Dihydropyrimidines can be divided into class I (analogues that bind in the S configuration) and class II type inhibitors, which bind in the R configuration. Herein we report the synthesis and optimization of novel class II type dihydropyrimidines using a combination of in vitro and docking techniques.
authors.affiliation: Institute of Chemistry, Karl Franzens University Graz, Heinrichstrasse 28, 8010 Graz, Austria.
authors.forename: Hana
authors.initials: H
authors.lastname: Prokopcová
authors.forename: Doris
authors.initials: D
authors.lastname: Dallinger
authors.forename: Georg
authors.initials: G
authors.lastname: Uray
authors.forename: Hung Yi Kristal
authors.initials: HY
authors.lastname: Kaan
authors.forename: Venkatasubramanian
authors.initials: V
authors.lastname: Ulaganathan
authors.forename: Frank
authors.initials: F
authors.lastname: Kozielski
authors.forename: Christian
authors.initials: C
authors.lastname: Laggner
authors.forename: C Oliver
authors.initials: CO
authors.lastname: Kappe
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D016547:Kinesins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D008938:Mitosis; D011743:Pyrimidines / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; C470243:KIF11 protein, human; D011743:Pyrimidines; D016547:Kinesins