About: Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2

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About: Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The cell division cycle is controlled by cyclin-dependent kinases (cdk), which consist of a catalytic subunit (cdk1-cdk8) and a regulatory subunit (cyclin A-H). Purine-like inhibitors of cyclin-dependent kinases have recently been found to be of potential use as anticancer drugs. Rigid and flexible docking techniques were used for analysis of binding mode and design of new inhibitors. X-ray structures of three (ATP, olomoucine, roscovitine) cdk2 complexes were available at the beginning of the study and were used to optimize the docking parameters. The new potential inhibitors were then docked into the cdk2 enzyme, and the enzyme/inhibitor interaction energies were calculated and tested against the assayed activities of cdk1 (37 compounds) and cdk2 (9 compounds). A significant rank correlation between the activity and the rigid docking interaction energy has been found. This implies that (i) the rigid docking can be used as a tool for qualitative prediction of activity and (ii) values obtained by the The cell division cycle is controlled by cyclin-dependent kinases (cdk), which consist of a catalytic subunit (cdk1-cdk8) and a regulatory subunit (cyclin A-H). Purine-like inhibitors of cyclin-dependent kinases have recently been found to be of potential use as anticancer drugs. Rigid and flexible docking techniques were used for analysis of binding mode and design of new inhibitors. X-ray structures of three (ATP, olomoucine, roscovitine) cdk2 complexes were available at the beginning of the study and were used to optimize the docking parameters. The new potential inhibitors were then docked into the cdk2 enzyme, and the enzyme/inhibitor interaction energies were calculated and tested against the assayed activities of cdk1 (37 compounds) and cdk2 (9 compounds). A significant rank correlation between the activity and the rigid docking interaction energy has been found. This implies that (i) the rigid docking can be used as a tool for qualitative prediction of activity and (ii) values obtained by the (en)
Title	Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 (en)
skos:prefLabel	Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 (en)
skos:notation	RIV/00216224:14330/00:00004063!RIV/2002/GA0/143302/N
http://linked.open.../vavai/riv/strany	2506
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GV201/98/K041), P(GV204/96/K235), P(VS96095), P(VS96154), Z(MSM 153100007)
http://linked.open...iv/cisloPeriodika	13
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Koča, Jaroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Fakulta informatiky
http://linked.open...dnocenehoVysledku	709037
http://linked.open...ai/riv/idVysledku	RIV/00216224:14330/00:00004063
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2 (en)
http://linked.open.../riv/klicoveSlovo	Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase 2
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B4853B218912]
http://linked.open...i/riv/nazevZdroje	Journal of Medicinal Chemistry
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Mechanism of Antiproliferative Effects of Growth Regulators Cytokinins and Related Compounds Laboratory of Structure and Dynamics of Biomolecules Profilation of the centrum of molecular and cellular biology and medicine of the Palacký University (CMBM UP). Research program and infrastructure HCILAB - human - computer interactions laboratory
http://linked.open...UplatneniVysledku	2000
http://linked.open...v/svazekPeriodika	43
http://linked.open...iv/tvurceVysledku	Havlíček, Libor Koča, Jaroslav Kryštof, Vladimír Otyepka, Michal Strnad, Miroslav Sieglerová, Věra
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20153100007
issn	0022-2623
number of pages	8 (xsd:int)
http://localhost/t...ganizacniJednotka	14330

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