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

机译：硫酸镁免受膜脂质的氧化损伤：理论模型

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Abstract > The 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 radicals and MgSO <sub>4</sub> were performed to study their effects on membrane properties. Additionally, quantum chemistry (QC) calculations for MgSO <sub>4</sub> , ? OH, MgSO <sub>4</sub> ? OH, [MgSO <sub>4</sub> (H <sub>2</sub> O) <sub>4</sub> ], and [MgSO <sub>4</sub> (H <sub>2</sub> O) <sub>4</sub> ? OH] 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 MgSO <sub>4</sub> increases the thickness and the compressibility modulus of the membrane, indicating that it is less compressible. In contrast, DFT calculations show important ? OH … Mg?SO <sub>4</sub> interactions in hydrated systems that inhibit the radical action by resonance in the <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25423:qua25423-math-0002" wiley:location="equation/qua25423-math-0002.png"> <mat:mrow> <mat:msubsup> <mat </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>摘要</标题> >硫酸镁作为脂质过氧化抑制剂的作用尚未理解，尽管该盐已经广泛使用与脂质过氧化有关的疾病的范围，例如预坦克敏。进行在存在β-η中的脂质双层的经典分子动力学（MD）模拟。进行β-基团和MgSO <sub> 4 </ sub>以研究它们对膜性能的影响。另外，量子化学（QC）用于MgSO <Sub> 4 </ sub>，β-η，mgso <sub> 4 </ sub> αs≤h_m，[mgso <sub> 4 </ sub>（h <sub> 2 </ sub> o）<sub> 4 </ sub>]，和[mgso <sub> 4 </ sub>（h <sub> 2 </ sub [o）<sub> 4 </ sub> α</ sup> OH]以分析η</ sup> oh mg之间的相互作用。 MD结果表明，Mg盐是水合的，形成接触离子对（CIP），其吸附在近磷酸基团的膜表面上。 MG的MD计算比较距离表明与理论QC和实验研究表明良好的一致性。 MD结果还揭示了Mgso <sub> 4 </ sub>增加了膜的厚度和可压缩模量，表明它不可压缩。相比之下，DFT计算显示重要Δh≤h ... </ sup> mg？所以抑制<mat中的共振抑制自由基动作的水合系统中的<sub> 4 </ sub>相互作用：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：QUA25423：QUA25423-Math-0002”Wiley：Location =“等式/ Qua25423-Math-0002.png”> <MAT：MROW> < MAT：msubsup> <mat </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2017年第21期</span><b style="margin: 0 2px;">|</b><span>共13页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fernández Miguel&option=202" target="_blank" rel="nofollow">Fernández Miguel;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Marín Reinaldo&option=202" target="_blank" rel="nofollow">Marín Reinaldo;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Proverbio Fulgencio&option=202" target="_blank" rel="nofollow">Proverbio Fulgencio;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chiarello Delia I.&option=202" target="_blank" rel="nofollow">Chiarello Delia I.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ruette Fernando&option=202" target="_blank" rel="nofollow">Ruette Fernando;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Laboratorio de Química Computacional Centro de Química Instituto Venezolano de Investigaciones Científicas (IVIC) Apartado Postal 21827Caracas 1020A Venezuela;</p> <p>Laboratorio de Bioenergética Celular Centro de Biofísica y Bioquímica Instituto Venezolano de Investigaciones Científicas (IVIC) Apartado Postal 21827Caracas 1020A Venezuela;</p> <p>Laboratorio de Bioenergética Celular Centro de Biofísica y Bioquímica Instituto Venezolano de Investigaciones Científicas (IVIC) Apartado Postal 21827Caracas 1020A Venezuela;</p> <p>Laboratorio de Bioenergética Celular Centro de Biofísica y Bioquímica Instituto Venezolano de Investigaciones Científicas (IVIC) Apartado Postal 21827Caracas 1020A Venezuela;</p> <p>Laboratorio de Química Computacional Centro de Química Instituto Venezolano de Investigaciones Científicas (IVIC) Apartado Postal 21827Caracas 1020A Venezuela;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DFT&option=203" rel="nofollow">DFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lipid peroxidation&option=203" rel="nofollow">lipid peroxidation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=MgSO 4&option=203" rel="nofollow">MgSO 4;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Molecular dynamics&option=203" rel="nofollow">Molecular dynamics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=OH radical&option=203" rel="nofollow">OH radical;</a> </p> <div class="translation"> 机译：DFT;脂质过氧化;MgSO 4;分子动力学;哦激进; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019756050.html">Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fernández Miguel&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Fernández Miguel,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Marín Reinaldo&option=202" target="_blank" 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