{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T05:02:23Z","timestamp":1787029343958,"version":"build-2736575974"},"reference-count":71,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2024,10,23]],"date-time":"2024-10-23T00:00:00Z","timestamp":1729641600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Canada Research Chairs","award":["CIHR PJT-162396"],"award-info":[{"award-number":["CIHR PJT-162396"]}]},{"name":"Canadian Institutes for Health Research","award":["CIHR PJT-162396"],"award-info":[{"award-number":["CIHR PJT-162396"]}]},{"name":"McGill University Health Center Research Institute","award":["CIHR PJT-162396"],"award-info":[{"award-number":["CIHR PJT-162396"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Background: Neurodegenerative diseases can cause vision loss by damaging retinal ganglion cells in the optic nerve. Novel phosphine-borane compounds (PBs) can protect these cells from oxidative stress via the reduction of disulfide bonds. However, the specific targets of these compounds are unknown. Proteomic evidence suggests that myelin oligodendrocyte glycoprotein (MOG) is a potential target. MOG is of significant interest due to its role in anti-MOG optic neuritis syndrome. Methods: We used in silico modeling to explore the structural consequences of cleaving the extracellular domain MOG disulfide bond, both in isolation and in complex with anti-MOG antibodies. The potential binding of PBs to this bond was examined using molecular docking. Results: Cleaving the disulfide bond of MOG altered the structure of MOG dimers and reduced their energetic favorability by 46.13 kcal\/mol. The energy profiles of anti-MOG antibody complexes were less favorable when the disulfide bond of MOG was reduced in the monomeric state by 55.21 kcal\/mol, but the reverse was true in the dimeric state. PBs exhibited reducing capabilities with the MOG extracellular disulfide bond, with this best-scoring compound binding with an energy of \u221228.54 kcal\/mol to the MOG monomer and \u221224.97 kcal\/mol to the MOG dimer. Conclusions: These findings suggest that PBs can affect the structure of MOG dimers and the formation of antibody complexes by reducing the MOG disulfide bond. Structural changes in MOG could have implications for neurodegenerative diseases and anti-MOG syndrome.<\/jats:p>","DOI":"10.3390\/ph17111417","type":"journal-article","created":{"date-parts":[[2024,10,23]],"date-time":"2024-10-23T04:28:43Z","timestamp":1729657723000},"page":"1417","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["In Silico Modeling of Myelin Oligodendrocyte Glycoprotein Disulfide Bond Reduction by Phosphine-Borane Complexes"],"prefix":"10.3390","volume":"17","author":[{"given":"Raheem","family":"Remtulla","sequence":"first","affiliation":[{"name":"Department of Ophthalmology and Visual Sciences, McGill University, Montreal, QC H3A 0G4, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sanjoy Kumar","family":"Das","sequence":"additional","affiliation":[{"name":"Division of Experimental Medicine, McGill University, Montreal, QC H3A 0G4, Canada"},{"name":"Drug Discovery Core, Research Institute of the McGill University Health Centre, Montreal, QC H4A 3J1, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1399-250X","authenticated-orcid":false,"given":"Leonard A.","family":"Levin","sequence":"additional","affiliation":[{"name":"Department of Ophthalmology and Visual Sciences, McGill University, Montreal, QC H3A 0G4, Canada"},{"name":"Department of Neurology and Neurosurgery, McGill University, Montreal, QC H3A 0G4, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,10,23]]},"reference":[{"key":"ref_1","first-page":"233","article-title":"Clinical approach to optic neuropathies","volume":"1","author":"Behbehani","year":"2007","journal-title":"Clin. 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