In-silico Comparison of Interaction Some Bee Venom Peptides with the Mouse mMHCMOG: ۳۷-۴۶ complex as a Potential Treatment of MS Disease

Multiple Sclerosis disease is an autoimmune-mediated disorder, which affects the centralnervous system (CNS) and destroys the myelin sheath, causing a variety of neurological dysfunction[۱].Myelin oligodendrocyte glycoprotein (MOG) is an encephalitogenic protein that can induce ademyelinating immune response in several experimental models of inflammatory demyelinatingdiseases [۲]. The previous results revealed that MOG۳۵-۵۵ is an immunodominant epitope for T-cellresponses in MS disease [۳].Bee venom peptides have become more prominent in recent years due to their medicinal properties andtherapeutic aspects [۴,۵]. This research investigates the interaction of bee venom peptides with theMHC-MOG:۳۷-۴۶ complex in mouse (allele H-۲ kb) to prevent the interaction of TCR with thiscomplex which can lead to the treatment of MS disease in the mouse. At first MOG:۳۷-۴۶ fragmentwas docked to the MHC binding cleft and then ۱۰۰ ns MDS was done on the complex. Then, the threedimensionalstructure of eleven bee venom peptides was obtained from the pep-fold server, and after۱۰۰ ns MDS of them, ۲۰ structures were obtained from the last ۲۰ ns of MDS, and these structures weredocked to the MOG:۳۷-۴۶-MHC complex. Then the best structure that was obtained from docking foreach peptide was subjected to ۱۰۰ ns MDS and MM/PBSA binding free energy of peptides wascalculated. The binding free energy results and other parameters showed that peptide melittin(GIGAVLKVLTTGLPALISWIKRKRQQ) had better interaction with this complex and can beconsidered as a potential drug in MS disease in mouse.

کلیدواژه ها:

Bee venom peptides ، MS disease ، Molecular dynamics simulation (MDS) ، MOG:۳۷-۴۶