Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2627-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2627-z | ||
| 245 | 0 | 0 | |a Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2 |h [Elektronische Daten] |c [Przemysław Czeleń, Beata Szefler] |
| 520 | 3 | |a Indirubin derivatives and analogs comprise a significant group of ATP-competitive inhibitors. The inhibitory effects of ChEMBL474807 (1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N′-(pyridin-4-ylmethylene)-1H-1,2,3-triazole-4-carbohydrazide) on two enzymes, namely glycogen synthase kinase-3β (GSK-3β) and cyclin-dependent kinase-2 (CDK-2), were analyzed. The close resemblance of the amino acid sequences of these two enzymes (with 25% identity and 41% similarity) explains why indirubin derivatives are inhibitors of both of the enzymes studied. The docking and molecular dynamics investigation performed here led to the identification of the interactions responsible for stabilizing the ligand ChEMBL474807 at the active sites of the enzymes considered. The structural and energetic data collected during our investigations clearly indicate that there are important differences in the behavior of the ligand at the two active sites investigated here. | |
| 540 | |a The Author(s), 2015 | ||
| 690 | 7 | |a ATPase |2 nationallicence | |
| 690 | 7 | |a Competitive inhibition |2 nationallicence | |
| 690 | 7 | |a Similarity |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics |2 nationallicence | |
| 690 | 7 | |a CDK-2 |2 nationallicence | |
| 690 | 7 | |a GSK-3β |2 nationallicence | |
| 700 | 1 | |a Czeleń |D Przemysław |u Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpinskiego 5, 85-950, Bydgoszcz, Poland |4 aut | |
| 700 | 1 | |a Szefler |D Beata |u Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpinskiego 5, 85-950, Bydgoszcz, Poland |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-8 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2627-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2627-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Czeleń |D Przemysław |u Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpinskiego 5, 85-950, Bydgoszcz, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Szefler |D Beata |u Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpinskiego 5, 85-950, Bydgoszcz, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-8 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||