negin norozi,1,*
1. Department of Biology, Azad University, Shahr-Quds
Introduction: Myelin basic protein or "MBP" for short is a protein that is important in the
myelination process of peripheral nerves. The myelin sheath is a unique
multilayered membrane in the nervous system that plays the role of an insulator
(insufficient to the outside) and greatly increases the speed of the action potential
along the nerves. MBP protein maintains the correct structure of myelin and
interacts with the lipid in the myelin membrane.
Tecfidera: Dimethyl fumarate or Tecfidera is a prescribed brand name drug used
to treat relapsing forms of MS.
Mitoxantrone: Mitoxantrone (Nvantron) is a drug that is used to treat secondary
progressive (acute) MS - progressive relapsing - or relapsing-remitting MS that
gets worse over time.
The purpose of this study is to investigate which of the two drugs, tecfidera and
mitoxantrone, has a better effect on the MBP protein.
Methods: In this descriptive-analytical study, we first downloaded the most appropriate
three-dimensional structure of MBP protein from www.uniport.ir in pdb format.
This protein has five A chains. B. C. D. E is.
Resolution=3/ 50 A°
Then the protein chains were analyzed using Chimera software. The most suitable
chain was chain E, which had more amino acids than other chains and the largest
chain of MBP protein. This software removed all the solvents and water
molecules and added hydrogen to it and subjected the protein to charge
induction and finally saved in pdb format.
In the next step, we downloaded the three-dimensional structure of mitoxantrone
and tecfidera from the Pubchem website in sdf format.
The information about mitoxantrone and tecfidera is as follows:
Molecular formula of mitoxantrone : C22H28N4O6
Molecular weight of mitoxantrone :444/481 g.mol-1
The molecular formula of Tecfidera :C6H8O4
Molecular weight of Tecfidera : 144/127 g.mol-1
PyRx software was used to perform the docking process. In this software, after
entering the protein as a receptor and the drugs mitoxantrone and takfidra as
ligands, we obtained the binding site through this software.
Mitoxantrone :
Center x= 25
Center y = 25
Center z = 25
Tecfidera:
Center x= 25
Center y = 25
Center z = 25
Results: After docking with PyRx software, 9 models were proposed, the first 3 models
were the best docking modes,Considering that in the binding energy of mitoxandrone drug, the number obtained is more negative, which is -6 and that of Tekfidra drug is -4, as a result, mitoxantrone is more effective.
Conclusion: As a result, mitoxandrone drug is more effective for treatment.