Abstract
MK2 (or MAPKAPK2) was already known for its role in the inflammatory response, however recent studies indicate the involvement of this protein kinase in the DNA damage response mechanism. Within its kinase family the enzyme MK3 shows the highest identity with MK2.
Here we report a theoretical study on the binding of two molecules, 05B and P4O, to the proteins MK2 and MK3. The data here obtained may shed light on the contribution of individual residues and binding site water molecules for the binding of potential inhibitors to these two kinases.
Keywords: Cell cycle checkpoints, DNA damage response (DDR), Enzyme-inhibitor interactions, MK2, MK3, Semi-empirical calculations.
Medicinal Chemistry
Title:Theoretical Analysis of the Binding of Potential Inhibitors to Protein Kinases MK2 and MK3
Volume: 11 Issue: 6
Author(s): Pedro M.M. Araújo, Luís Pinto da Silva and Joaquim C.G. Esteves da Silva
Affiliation:
Keywords: Cell cycle checkpoints, DNA damage response (DDR), Enzyme-inhibitor interactions, MK2, MK3, Semi-empirical calculations.
Abstract: MK2 (or MAPKAPK2) was already known for its role in the inflammatory response, however recent studies indicate the involvement of this protein kinase in the DNA damage response mechanism. Within its kinase family the enzyme MK3 shows the highest identity with MK2.
Here we report a theoretical study on the binding of two molecules, 05B and P4O, to the proteins MK2 and MK3. The data here obtained may shed light on the contribution of individual residues and binding site water molecules for the binding of potential inhibitors to these two kinases.
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Cite this article as:
Araújo M.M. Pedro, da Silva Pinto Luís and Esteves da Silva C.G. Joaquim, Theoretical Analysis of the Binding of Potential Inhibitors to Protein Kinases MK2 and MK3, Medicinal Chemistry 2015; 11 (6) . https://dx.doi.org/10.2174/1573406411666150209114952
DOI https://dx.doi.org/10.2174/1573406411666150209114952 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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