1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
The new inhibition strategy of the p38 MAP Kinase protein by using mutagenesis and COXH11 inhibitor
Paper ID : 1256-ICB10
Authors:
Jalil Parchekani Chozaki *1, Hossein Naderi-Manesh2, Abdollah Allahverdi3
1بیوفیزیک-علوم زیستی-دانشگاه تربیت مدرس
2Department of Biophysics/Nanobiotechnology, Faculty of Biological Sciences, Tarbiat Modares University, Tehran.
3Department of Biophysics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran.
Abstract:
Mitogen-activated kinase proteins family is involved in a variety of cellular functions, such as apoptosis, differentiation, transcription, and proliferation. Besides, p38 MAP kinases are associated with regulating cellular responses to various stimulus activities, like pro-inflammatory cytokines, heat shock, mitogens, and osmotic stress. In this study, we mutated the three amino acids of the p38 protein active site. Then inhibitor of COXH11 was docked to the binding pocket of p38 protein and subsequently, molecular dynamics (MD) simulations were carried out. The COXH11 inhibitor is a pyrazolo benzothiazine-based compound that has four rings and has an inhibitory effect on the P38 MAP kinase protein. Gromacs software version 5.0.1 was used to investigate mutation effects. The MD simulation time was set at 250 nanoseconds and the p38 protein molecule dissolved in the water of the TIP3P model. The results showed mutation caused p38 protein to form more non-bonded interactions with COXH11 inhibitor. The significant effects of COXH11 inhibitor on the p38 protein can be the potential novel strategy for the treatment of related diseases
Keywords:
Keywords: P38 MAP kinases, Molecular Dynamic Simulation, Protein Mutation
Status : Paper Accepted (Poster Presentation)