Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model

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dc.contributor.authorFernandez, Miguel
dc.contributor.authorMarin, Reinaldo
dc.contributor.authorProverbio, Fulgencio
dc.contributor.authorChiarello, Delia I.
dc.contributor.authorRuette, Fernando
dc.date.accessioned2025-01-23T21:25:09Z
dc.date.available2025-01-23T21:25:09Z
dc.date.issued2017
dc.description.abstractThe role of magnesium sulfate as an inhibitor of lipid peroxidation has been poorly understood, although this salt has been intensively used in a wide range of diseases related to lipid peroxidation, for example, preeclampsia. Classical molecular dynamics (MD) simulations of a lipid bilayer in the presence of (OH)-O-. radicals and MgSO4 were performed to study their effects on membrane properties. Additionally, quantum chemistry (QC) calculations for MgSO4, (OH)-O-., MgSO4 (OH)-O-., [MgSO4(H2O)(4)], and [MgSO4(H2O)(4) (OH)-O-.] were performed to analyze the interactions between OH Mg. The MD results showed that the Mg salt is hydrated, forming a contact ion pair (CIP) that is adsorbed on the membrane surface close to phosphate groups. Comparisons of MD calculations for Mg-O distances indicate good agreement with theoretical QC and experimental studies. MD results also reveal that MgSO4 increases the thickness and the compressibility modulus of the membrane, indicating that it is less compressible. In contrast, DFT calculations show important OH MgASO(4) interactions in hydrated systems that inhibit the radical action by resonance in the SO4- group (smearing the spin density). These results, together with the reported experimental findings of OH high mobility in water and fast water exchange in Mg+2, may explain the MgSO4 protective effect against lipid peroxidation on cellular membranes.
dc.description.funderCentro de Estudios Avanzados
dc.fuente.origenWOS
dc.identifier.doi10.1002/qua.25423
dc.identifier.eissn1097-461X
dc.identifier.issn0020-7608
dc.identifier.urihttps://doi.org/10.1002/qua.25423
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/101324
dc.identifier.wosidWOS:000409473600001
dc.issue.numero21
dc.language.isoen
dc.revistaInternational journal of quantum chemistry
dc.rightsacceso restringido
dc.subjectDFT
dc.subjectlipid peroxidation
dc.subjectMgSO4
dc.subjectMolecular dynamics
dc.subjectOH radical
dc.subject.ods06 Clean Water and Sanitation
dc.subject.odspa06 Agua limpia y saneamiento
dc.titleMagnesium sulfate against oxidative damage of membrane lipids: A theoretical model
dc.typeartículo
dc.volumen117
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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