Comparative binding of kaempferol and kaempferide on inhibiting the aggregate formation of mutant (G85R) SOD1 protein in familial amyotrophic lateral sclerosis: A quantum chemical and molecular mechanics study

Srinivasan E.; Rajasekaran R.

摘要

Abstract >Mutation in Cu/Zn superoxide dismutase (SOD1) at position 85 from glycine to arginine was found to be a prominent cause of aggregation characterized by an increased content of β‐sheets in familial amyotrophic lateral sclerosis (fALS). Various literatures reported that natural polyphenols could act as a β‐sheet breaker and therefore, treated as a potential therapeutics against various aggregated proteins involved in neurodegenerative disorders. Through computational perspective, molecular docking, quantum chemical studies, and discrete molecular dynamics were implemented to study the binding and structural effect of natural polyphenols, kaempferol, and kaempferide on mutant SOD1. Kaempferol exhibited significant binding and greater residual energy contribution with mutant SOD1 than kaempferide. More interestingly, kaempferol was found to reduce the β‐sheet content augmenting the mutant conformational stability and flexibility relative to that of kaempferide. Hence, the inhibition of mutant SOD1 aggregation by kaempferol was explored, thereby suggesting kaempferol could act as a drug candidate for the design of the natural therapeutics against fALS. ? 2018 BioFactors, 44(5):431–442, 2018 </abstract> </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”XML：Lang =“en”> <标题类型=“Main”>摘要</标题> </标题> </ Zn超氧化物歧化酶（SOD1）的突变在从甘氨酸到精氨酸的位置85处发现作为家庭肌萎缩侧硬化症（FAL）中β-薄片含量增加的突出原因。各种文献报道，天然多酚可以用作β-薄膜破碎器，因此，作为潜在的治疗方法对抗各种聚集的蛋白质涉及神经变性障碍。通过计算透视，实施分子对接，量子化学研究和离散分子动力学，研究天然多酚，Kaempferol和Kaempferide对突变体SOD1的结合和结构效果。 Kaempferol与突变体SOD1表现出显着的结合和更大的残余能量贡献，而不是Kaempferide。更有趣的是，发现Kaempferol在相对于Kaempferide的突变构象稳定性和柔韧性降低β-薄片含量。因此，探讨了Kaempferol的突变体SOD1聚集的抑制，从而表明Kaempferol可以作为设计对抗FALS的天然治疗药物的毒品候选者。还2018年生物actors，44（5）：431-442,2018 </ p> </摘要> </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-14799/'>《BioFactors》</a> <b style="margin: 0 2px;">|</b><span>2018年第5期</span><b style="margin: 0 2px;">|</b><span>共12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=Srinivasan E.&option=202" target="_blank" rel="nofollow">Srinivasan E.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rajasekaran R.&option=202" target="_blank" rel="nofollow">Rajasekaran R.;</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>Bioinformatics Lab Department of BiotechnologySchool of Bio Sciences and Technology VIT UniversityVellore Tamil Nadu India;</p> <p>Bioinformatics Lab Department of BiotechnologySchool of Bio Sciences and Technology VIT UniversityVellore Tamil Nadu India;</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/177.html" title="生物化学">生物化学;</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=ALS&option=203" rel="nofollow">ALS;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=SOD1&option=203" rel="nofollow">SOD1;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=FMO&option=203" rel="nofollow">FMO;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=free energy landscape&option=203" rel="nofollow">free energy landscape;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=aggregation&option=203" rel="nofollow">aggregation;</a> </p> <div class="translation"> 机译：als;sod1;fmo;自由能景观;聚集; </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 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