A combined NMR and molecular dynamics simulation study to determine the conformational properties of rat/mouse 35-55 myelin oligodendrocyte glycoprotein epitope implicated in the induction of experimental autoimmune encephalomyelitis

Ntountaniotis, Dimitrios; Vanioti, Marianna; Kordopati, Golfo G.; Kellici, Tahsin F.; Marousis, Konstantinos D.; Mavromoustakos, Thomas; Spyroulias, Georgios A.; Grdadolnik, Simona Golič; Tselios, Theodore

doi:10.1080/07391102.2016.1188418

Cited by 3 publications

(6 citation statements)

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“…This conformation is similar to that published for the rat/mouse MOG35-55 peptide by Ntountaniotis et al [40] in DMSO and D2O solvents ( Figure 3). During the formation of the trimolecular complex the amino acids Arg 41 and Arg 46 of hMOG35-55 anchor at TCR and Tyr 40 interacts with HLA. The amino acids Arg 41 and Arg 46 form an extensive hydrogen bonding (HB) network with both receptors.…”

Section: Resultssupporting

confidence: 90%

“…This conformation is similar to that published for the rat/mouse MOG 35-55 peptide by Ntountaniotis et al [40] in DMSO and D 2 O solvents ( Figure 3). The conformational analysis of hMOG35-55 epitope (Met35-Glu-Val-Gly-Trp-Tyr-Arg-Pro 42 -Pro-Phe-Ser-Arg-Val-Val-His-Leu-Tyr-Arg-Asn-Gly-Lys55) and its mutants (hMOG35-55(Ala 41 ) and hMOG35-55(Ala 41,46 )) alone and in the trimolecular complex containing HLA and TCR have been studied using MD simulations [36].…”

Section: Resultssupporting

confidence: 90%

“…The results showed that the hMOG 35-55 epitope in the MD trajectory does not retain the linear conformation. Its dominant conformation shows two bends in the polypeptide backbone between residues Trp 39 , Tyr 40 and Arg 41 and Val 48 and Arg 52 .…”

Section: Resultsmentioning

confidence: 99%

“…This finding is significant as it provides basic mechanistic aspects of the action of agonist versus antagonist peptides ( Figure 4). During the formation of the trimolecular complex the amino acids Arg 41 and Arg 46 of hMOG anchor at TCR and Tyr 40 interacts with HLA. The amino acids Arg 41 and Arg 46 form an extensive hydrogen bonding (HB) network with both receptors.…”

Section: Resultsmentioning

confidence: 99%

“…anchor at TCR and Tyr 40 interacts with HLA. The amino acids Arg 41 and Arg 46 form an extensive hydrogen bonding (HB) network with both receptors.…”

Section: Resultsmentioning

confidence: 99%

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A Journey to the Conformational Analysis of T-Cell Epitope Peptides Involved in Multiple Sclerosis

et al. 2020

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Multiple sclerosis (MS) is a serious central nervous system (CNS) disease responsible for disability problems and deterioration of the quality of life. Several approaches have been applied to medications entering the market to treat this disease. However, no effective therapy currently exists, and the available drugs simply ameliorate the destructive disability effects of the disease. In this review article, we report on the efforts that have been conducted towards establishing the conformational properties of wild-type myelin basic protein (MBP), myelin proteolipid protein (PLP), myelin oligodendrocyte glycoprotein (MOG) epitopes or altered peptide ligands (ALPs). These efforts have led to the aim of discovering some non-peptide mimetics possessing considerable activity against the disease. These efforts have contributed also to unveiling the molecular basis of the molecular interactions implicated in the trimolecular complex, T-cell receptor (TCR)–peptide–major histocompatibility complex (MHC) or human leucocyte antigen (HLA).

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…anchor at TCR and Tyr 40 interacts with HLA. The amino acids Arg 41 and Arg 46 form an extensive hydrogen bonding (HB) network with both receptors.…”

Section: Resultsmentioning

confidence: 99%

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A Journey to the Conformational Analysis of T-Cell Epitope Peptides Involved in Multiple Sclerosis

et al. 2020

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In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis

Tzoupis

Tselios

2018

Methods in Molecular Biology

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Advances in theoretical chemistry have led to the development of various robust computational techniques employed in drug design. Pharmacophore modeling, molecular docking, and molecular dynamics (MD) simulations have been extensively applied, separately or in combination, in the design of potent molecules. The techniques involve the identification of a potential drug target (e.g., protein) and its subsequent characterization. The next step in the process comprises the development of a map describing the interaction patterns between the target molecule and its natural substrate. Once these key features are identified, it is possible to explore the map and screen large databases of molecules to identify potential drug candidates for further refinement.Multiple sclerosis (MS) is an autoimmune disease where the immune system attacks the myelin sheath of nerve cells. The process involves the activation of encephalitogenic T cells via the formation of the trimolecular complex between the human leukocyte antigen (HLA), an immunodominant epitope of myelin proteins, and the T-cell receptor (TCR). Herein, the process for rational design and development of altered peptide ligands (APLs) and non-peptide mimetics against MS is described through the utilization of computational methods.

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Imperative role of glycosylation in human MOG-HLA interaction: molecular insights of MOG-Ab associated demyelination

Jayananth

Madhumitha

Ramya

2021

Journal of Biomolecular Structure and Dynamics

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A combined NMR and molecular dynamics simulation study to determine the conformational properties of rat/mouse 35-55 myelin oligodendrocyte glycoprotein epitope implicated in the induction of experimental autoimmune encephalomyelitis

Cited by 3 publications

References 15 publications

A Journey to the Conformational Analysis of T-Cell Epitope Peptides Involved in Multiple Sclerosis

A Journey to the Conformational Analysis of T-Cell Epitope Peptides Involved in Multiple Sclerosis

In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis

Imperative role of glycosylation in human MOG-HLA interaction: molecular insights of MOG-Ab associated demyelination

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