Repository of Research and Investigative Information

Repository of Research and Investigative Information

Ilam University of Medical Sciences

Molecular Dynamics Mechanisms of the Inhibitory Effects of Abemaciclib, Hymenialdisine, and Indirubin on CDK-6

Tue May 28 05:02:00 2024

(2019) Molecular Dynamics Mechanisms of the Inhibitory Effects of Abemaciclib, Hymenialdisine, and Indirubin on CDK-6. Current drug research reviews. pp. 135-141. ISSN 2589-9783 (Electronic) 2589-9775 (Linking)

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BACKGROUND: Cyclin-Dependent Kinases-6 (CDK-6) is a serine/threonine protein kinase with regular activity in the cell cycle. Some inhibitors, such as abemaciclib, hymenialdisine, and indirubin, cause cell arrest by decreasing its activity. OBJECTIVES: The purpose of this study was to evaluate the Molecular Dynamic (MD) effects of abemaciclib, hymenialdisine, and indirubin on the structure of CDK-6. METHODS: The PDB file of CDK-6 was obtained from the Protein Data Bank ( After the simulation of CDK-6 in the Gromacs software, 200 stages of molecular docking were run on CDK-6 in the presence of the inhibitors using AutoDock 4.2. The simulation of CDK-6 in the presence of inhibitors was performed after docking. RESULTS: Abemaciclib showed the greatest tendency to bind CDK-6 via binding 16 residues in the binding site with hydrogen bonds and hydrophobic bonding. CDK-6 docked to hymenialdisine and indirubin increased the Total Energy (TE) and decreased the radius of gyration (Rg). CDK-6 docked to hymenialdisine significantly decreased the coil secondary structure. CONCLUSION: CDK-6 is inhibited via high binding affinity to abemaciclib, hymenialdisine, and indirubin inhibitors and induces variation in the secondary structure and Rg in the CDK-6 docked to the three inhibitors. It seems that developing a drug with a binding tendency to CDK6 that is similar to those of abemaciclib, indirubin, and hymenialdisine can change the secondary structure of CDK6, possibly more potently, and can be used to develop anticancer drugs. However, additional studies are needed to confirm this argument.

Item Type: Article
Saffari-Chaleshtori, J.UNSPECIFIED
Ashrafi-Dehkordi, K.UNSPECIFIED
Keywords: Aminopyridines/*pharmacology Antineoplastic Agents/*pharmacology Azepines/*pharmacology Benzimidazoles/*pharmacology Binding Sites/drug effects Cell Cycle Checkpoints/drug effects Computer Simulation Cyclin-Dependent Kinase 6/*antagonists & inhibitors Humans Hydrogen Bonding Indoles/pharmacology Models, Molecular Molecular Docking Simulation Molecular Dynamics Simulation Protein Kinase Inhibitors/*pharmacology Pyrroles/*pharmacology Cdk-6 abemaciclib inhibitors molecular dynamic protein data bank simulation total energy.
Page Range: pp. 135-141
Journal or Publication Title: Current drug research reviews
Journal Index: Pubmed
Volume: 11
Number: 2
Identification Number:
ISSN: 2589-9783 (Electronic) 2589-9775 (Linking)
Depositing User: مهندس مهدی شریفی

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