A Novel Multi‐step Virtual Screening for the Identification of <i xmlns='http://www.wiley.com/namespaces/wiley'>HumanHuman and <i xmlns='http://www.wiley.com/namespaces/wiley'>MouseMouse mPGES‐1 Inhibitors

Corso G.; Alisi M. A.; Cazzolla N.; Coletta I.; Furlotti G.; Garofalo B.; Mangano G.; Mancini F.; Vitiello M.; Ombrato Rosella

摘要

Abstract > We present here the development of a novel virtual screening protocol combining Structure‐based and Ligand‐based drug design approaches for the identification of mouse mPGES‐1 inhibitors. We used the existing[] 3D structural data of the murine enzyme to hypothesize the inhibitors binding mode, which was the starting point for docking simulations, shape screening, and pharmacophore hypothesis screening. The protocol allowed the identification of 16? mouse mPGES‐1 inhibitors with low micromolar activity, which, notably, also inhibit the human enzyme in the same concentration range. The inhibitors predicted binding mode is expected to be the base for the rational drug design of new potent dual species inhibitors of human and murine mPGES‐1. </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 XMLNS =“http://www.wiley.com/namespaces/wiley”type =“main”xml：lang =“en”> <title type =“main”>抽象</ title> >我们存在这里开发一种组合基于结构的和基于配体的药物设计方法的新型虚拟筛选协议，用于鉴定小鼠的鉴定率-1mpges-1抑制剂。我们使用了鼠/ i>酶的现有[] 3D结构数据，假设抑制剂结合模式，这是对接模拟，形状筛选和药物假设筛选的起点。该协议允许识别16？小鼠</ i> MPGES-1抑制剂，具有低微摩尔活性，特别是，在相同的浓度范围内，该抑制剂具有低微摩尔活性的抑制剂。预计抑制剂预测的结合模式将是人类的新有效的双种抑制剂的合理药物设计的基础。 </ p> </ abstract> </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-25225/'>《Molecular informatics 》</a> <b style="margin: 0 2px;">|</b><span>2016年第9期</span><b style="margin: 0 2px;">|</b> <span>共11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=Corso G.&option=202" target="_blank" rel="nofollow">Corso G.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alisi M. A.&option=202" target="_blank" rel="nofollow">Alisi M. A.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cazzolla N.&option=202" target="_blank" rel="nofollow">Cazzolla N.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Coletta I.&option=202" target="_blank" rel="nofollow">Coletta I.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Furlotti G.&option=202" target="_blank" rel="nofollow">Furlotti G.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Garofalo B.&option=202" target="_blank" rel="nofollow">Garofalo B.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mangano G.&option=202" target="_blank" rel="nofollow">Mangano G.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mancini F.&option=202" target="_blank" rel="nofollow">Mancini F.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vitiello M.&option=202" target="_blank" rel="nofollow">Vitiello M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ombrato Rosella&option=202" target="_blank" rel="nofollow">Ombrato Rosella;</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>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</p> <p>Angelini Research CenterAngelini S.p.A. P.le della Stazione sncI-00071 S. Palomba – Pomezia (RM);</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/173.html" title="普通生物学">普通生物学 ;</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=mPGES-1&option=203" rel="nofollow">mPGES-1;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=human/mouse species specificity&option=203" rel="nofollow">human/mouse species specificity;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=homology modelling&option=203" rel="nofollow">homology modelling;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=virtual screening&option=203" rel="nofollow">virtual screening;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=workflow development&option=203" rel="nofollow">workflow development;</a> </p> <div class="translation"> 机译：MPGES-1;人类/鼠标物种特异性;同源性建模;虚拟筛选;工作流程开发; </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> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704023734923.html">A Novel Multi‐step Virtual Screening for the Identification of <i xmlns="http://www.wiley.com/namespaces/wiley">HumanHuman and <i xmlns="http://www.wiley.com/namespaces/wiley">MouseMouse mPGES‐1 Inhibitors</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Corso G.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Corso G.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alisi M. 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A Novel Multi‐step Virtual Screening for the Identification of HumanHuman and MouseMouse mPGES‐1 Inhibitors

摘要