Identification of new Hsp90 inhibitors by structure-based virtual screening.
Structure-based virtual screening identified pyrimidine-2,4,6-trione and 4H-1,2,4-triazole-3-thiol as novel scaffolds of Hsp90 ATPase inhibitors. Their binding modes in the ATP-binding pocket of Hsp90 were analyzed using AutoDoc program combined with molecular dynamics (MD) simulations.
Hong
Tae-Joon
TJ
School of Chemical and Biological Engineering, Seoul National University, Gwanak-gu, Seoul 151-744, Republic of Korea.
Park
Hwangseo
H
Kim
Yun-Jung
YJ
Jeong
Jae-Hoon
JH
Hahn
Ji-Sook
JS
D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D045744:Cell Line, Tumor; D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D016208:Databases, Factual; D018841:HSP90 Heat-Shock Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D006801:Humans; D011743:Pyrimidines / Q000737:chemistry*; D018719:Erb-b2 Receptor Tyrosine Kinases / Q000378:metabolism; D014230:Triazoles / Q000737:chemistry*
D000970:Antineoplastic Agents; D018841:HSP90 Heat-Shock Proteins; D011743:Pyrimidines; D018719:Erb-b2 Receptor Tyrosine Kinases; D014230:Triazoles; C045575:1,2,4-triazole