title: Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.
abstract: Virtual screening was performed to determine potent vascular endothelial growth factor receptor (VEGFR)-2 kinase inhibitors. A database of approximately 820,000 commercial compounds was used for screening, and 100 compounds were chosen as candidate VEGFR-2 inhibitors through pharmacophore modeling and docking studies. These 100 compounds were purchased to test their biological activities: 10 compounds were found to inhibit the enzyme, with IC(50) values ranging from 10 to 1 μM. Compound 1, which has a triazinoindole ring, inhibited the enzymatic activity of VEGFR-2, with an IC(50) value of about 1.6 μM, making it the most potent inhibitor of this enzyme. The triazinoindole derivative may therefore serve as the starting point in the design of new VEGFR-2 kinase inhibitors.
authors.affiliation: Department of Chemistry, Konkuk University, Seoul 143-701, Republic of Korea.
authors.forename: Kyungik
authors.initials: K
authors.lastname: Lee
authors.forename: Ki-Woong
authors.initials: KW
authors.lastname: Jeong
authors.forename: Yeonjoo
authors.initials: Y
authors.lastname: Lee
authors.forename: Ji Yeon
authors.initials: JY
authors.lastname: Song
authors.forename: Maeng Sup
authors.initials: MS
authors.lastname: Kim
authors.forename: Gwan Sun
authors.initials: GS
authors.lastname: Lee
authors.forename: Yangmee
authors.initials: Y
authors.lastname: Kim
mesh_terms: D004353:Drug Evaluation, Preclinical; D008958:Models, Molecular; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D040301:Vascular Endothelial Growth Factor Receptor-2 / Q000037:antagonists & inhibitors*
chemical_list: D047428:Protein Kinase Inhibitors; D040301:Vascular Endothelial Growth Factor Receptor-2