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<div class="ss"><div><span>导读： </span>洛桑联邦理工学院的科学家创造了一种新型的计算机模型，可以帮助人们更好的进行药物设计，在一定距离上进行蛋白质的控制。</div> </div> <!--[diy=diysummarybottom]--><div id="diysummarybottom" class="area"></div><!--[/diy]--> <div class="d"> <!--[diy=diycontenttop]--><div id="diycontenttop" class="area"></div><!--[/diy]--> <table cellpadding="0" cellspacing="0" class="vwtb"><tr><td id="article_content"><div> 洛桑联邦理工学院的科学家创造了一种新型的计算机模型，可以帮助人们更好的进行药物设计，在一定距离上进行蛋白质的控制。<span style="line-height: 1.8em;">酶是一种巨大的蛋白质，几乎参与了每一个生物过程，促进了细胞内的多种生化反应。正因为如此，今天的药物设计最大的努力之一是控制酶，而不干扰他们所谓的活性位点，后者生化反应发生是酶的一部分。这种在一定“距离”进行控制的方法被称为“变构调节”，与酶和其他蛋白质的变构通路预测，获得了科学家们相当大的兴趣。来自洛桑联邦理工学院的科学家，与美国和巴西的科学家同事们一道，现在已经开发了一种新的数学工具，允许更有效的变构的预测。这项工作已发表在PNAS杂志上。</span></div><div><span style="line-height: 1.8em;"><br></span></div><div><p style="text-align: center;"><a href="data/attachment/portal/201702/22/093607rfcv5f30gwlwgg6f.jpg" target="_blank"><img src="data/attachment/portal/201702/22/093607rfcv5f30gwlwgg6f.jpg"></a></p></div><div><br></div><div> <b><font color="#f00000"> 变构结构药物</font></b></div><div><br></div><div> 变构调节是一个基本的分子机制，调节许多细胞过程，进行其结构的微调，使其更有效。大多数蛋白质在它们的结构中含有远离其活性位点的部分，它们可以被靶向影响“距离”的行为。当一个变构调节剂分子不管是天然的还是合成的结合这样一个点时，它改变了蛋白质的三维结构，从而影响其功能。</div><div><br></div><div> 变构位点作为药物设计的应用的这种兴趣的主要原因是它们可以抑制或改善蛋白质的活性，如酶或受体的结合强度。例如，地西泮（安定）在脑内GABAA受体的变构部位的行为，并增加其结合能力。它的解药，氟马西尼（lanexat），在同一个点上进行作用，但是抑制受体。</div><div><br></div><div> 一般来说，一个变构药物也会用在比药物直接作用于蛋白质的活性位点，且以相对较低的剂量，从而提供一种副作用较少但更有效的治疗方法。</div><div><br></div><div><font color="#f00000"><b> 开发一种变构模型</b></font></div><div><br></div><div> 尽管变构过程的重要性，我们仍然不能完全了解分子结合在一个大的蛋白上的一个距离较远的、看似不重要的部分，可以改变它的功能如此显著。蛋白质的整体结构的关键，它决定什么样的三维变化会有变构效应的产生。</div><div><br></div><div> 在洛桑联邦理工学院Matthieu Wyart的实验室试图解决的几个问题，以我们目前的了解变构结构。科学家们将这些方法分为两种类型：铰链，使剪刀像3D的变化，另一种是剪切，涉及两个蛋白链的移动并排。尽管对其<a href="http://machine.oecr.com" target="_blank" class="relatedlink">机械</a>原理十分明确，但两个模型没有捕捉到所有的变构效应，在某些特定的蛋白质不能被归类为具有铰链或剪切结构。</div><div><br></div><div> 研究人员探索可替代的变构结构。具体来说，他们着眼于蛋白质结构的随机填充的球体，可以进化来完成给定的功能。当一个球体以某种方式移动时，这个模型可以帮助科学家追踪它对整个蛋白质的结构影响。</div><div><br></div><div> 使用这种方法，科学家们解决了几个传统的模型不能令人满意地进行回答的问题。哪一种的3D“结构”容易产生变构效应呢？有多少功能蛋白具有相似的结构？如何将这些模型和演变在计算机中模拟提供药物设计的预测？</div><div><br></div><div> 使用<a href="http://theory.oecr.com" target="_blank" class="relatedlink">理论</a>和计算机的力量，团队开发了一个新的模型，可以预测的解决方案的数量，他们的3D架构，以及如何使两个方案进行相互关联。每个解决方案甚至可以打印在3D打印机中创建<a href="http://theory.oecr.com" target="_blank" class="relatedlink">物理</a>模型。</div><div><br></div><div> 该模型提出了变构架构的一个新的假设，引入一种概念，在蛋白质的某些地区可以作为杠杆。这些杠杆放大的反应诱导的配体结合，并允许在一定距离上进行移动。这种结构是一个公认的过去的铰链和剪切设计的替代。计算方法也可以被用来研究共同进化，力学和功能之间的关系，同时开放在未来的许多扩展应用。</div><div><br></div><div><p style="text-align: center;"><a href="data/attachment/portal/201702/22/093627uub5a5e6taa5z0t6.jpg" target="_blank"><img src="data/attachment/portal/201702/22/093627uub5a5e6taa5z0t6.jpg"></a></p><p style="text-align: center;"><br></p><p style="text-align: center;"><span style="line-height: 25.2px;">欢迎关注光电<a 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name="comment_anchor_11254"></a> <dl id="comment_11254_li" class="ptm pbm bbda cl"> <dt class="mbm"> <span class="y xw0 xi2"> <a href="javascript:;" onclick="portal_comment_requote(11254, '5409');">引用</a> </span> <a href="http://club.oecr.com/space-uid-71559.html" class="xi2 xw1" c="1">osunday</a> <span class="xg1 xw0">2017-2-23 05:54</span> </dt> <dd>纯粹路过，没任何兴趣，仅仅是看在老用户份上回复一下</dd> </dl><a name="comment_anchor_11253"></a> <dl id="comment_11253_li" class="ptm pbm bbda cl"> <dt class="mbm"> <span class="y xw0 xi2"> <a href="javascript:;" onclick="portal_comment_requote(11253, '5409');">引用</a> </span> <a href="http://club.oecr.com/space-uid-35701.html" class="xi2 xw1" c="1">zanettitrue</a> <span class="xg1 xw0">2017-2-23 05:24</span> </dt> <dd>挺感谢乏味的，能坚持下来。</dd> </dl><a name="comment_anchor_11239"></a> <dl id="comment_11239_li" class="ptm pbm bbda cl"> <dt class="mbm"> <span class="y xw0 xi2"> <a href="javascript:;" onclick="portal_comment_requote(11239, '5409');">引用</a> </span> <a 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