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首页> 外文期刊>Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering >Raman spectroscopy and density functional theory study of energetically closely separated C 22 ′‐endo and C 33 ′‐endo pentose forms in purine nucleoside analogue drug‐gold conjugates
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Raman spectroscopy and density functional theory study of energetically closely separated C 22 ′‐endo and C 33 ′‐endo pentose forms in purine nucleoside analogue drug‐gold conjugates

机译：拉曼光谱和密度函数理论研究大力密切分离的c 2 2'-endo和c

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Abstract > We performed a vibrational analysis of a cyclin‐dependent kinase inhibitor as an anticancer drug using Raman spectroscopy and quantum mechanical calculations. BMK‐Y101, a purine nucleoside analogue cyclin‐dependent kinase inhibitor, was found to adsorb on gold nanoparticles as evidenced by ultraviolet–visible absorption spectroscopy. Density functional theory (DFT) calculations were introduced to examine the energetic stabilities of the tautomeric amino and imino purine rings as well as C <sub>3</sub> ′‐endo and C <sub>2</sub> ′‐endo pentose forms for the possible binding geometries to 6‐atom gold clusters. DFT calculations predicted that the N <sub>9</sub> binding mode of the C <sub>2</sub> ′‐endo amino purine conformer would be the most stable in coordination with the gold atoms, despite very small energy differences of 0.026?kcal/mol to the second stable conformer of the N <sub>1</sub> coordinated state. Surface‐enhanced Raman scattering (SERS) spectra were analyzed with appropriate vibrational assignments according to the DFT calculations and potential energy distribution analysis. The vibrational band at ~1,460?cm ?1 , which can be ascribed to the ν(N <sub>9</sub> –C <sub>4</sub> )(20%)?+?ν(N <sub>3</sub> –C <sub>4</sub> )(13%)?+?ν(C <sub>10</sub> –C <sub>7</sub> )(12%)?+?ν(C <sub>7</sub> –C <sub>8</sub> )(12%)?+?ν(N <sub>3</sub> –C <sub>2</sub> )(11%) mode for the N <sub>9</sub> ‐coordination on Au <sub>6</sub> , appeared to be the most prominent in the SERS spectra </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> >我们执行用拉曼光谱法和量子力学计算对基蛋白依赖性激酶抑制剂作为抗癌药的振动分析。 BMK-Y101，嘌呤核苷类似物基蛋白依赖性激酶抑制剂被发现吸附在金纳米颗粒上，其通过紫外 - 可见吸收光谱证明。引入密度函数理论（DFT）计算以检查互变异构氨基和亚氨基嘌呤环的能量稳定性以及C <SUB> 3 </ sub>'-ENdo和C <sub> 2 </ sub>' - endo Pentose表格对于可能的绑定几何形状至6原子金簇。 DFT计算预测，C <sub> 2 </ sub>'-endo氨基嘌呤浓形子的N <sub> 9 </ sub>绑定模式是与金原子的协调中最稳定的，尽管能量差异非常小0.026Ωkcal / mol到N <sub> 1 </ sub>协调状态的第二稳定簇。根据DFT计算和潜在的能量分布分析，通过适当的振动作用分析表面增强的拉曼散射（SERS）光谱。 〜1,460ΩcmΔ1</ sup>的振动带可以归因于ν（n <sub> 9 </ sub> -c <sub> 4 </ sub>）（20％） ？+？△（n <sub> 3 </ sub> -c <sub> 4 </ sub>）（13％）？+？ν（c <sub> 10 </ sub> -c <sub> 7 < /亚>）（12％）？+？△（C <sub> 7 </ sub> -c <sub> 8 </ sub>）（12％）？+？ν（n <sub> 3 </ sub n <sub> 9 </ sub>的-c <sub> 2 </ sub>）（11％）模式在au <sub> 6 </ sub>上，似乎是sers中最突出的光谱 </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-35645/'>《Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering》</a> <b style="margin: 0 2px;">|</b><span>2018年第3期</span><b style="margin: 0 2px;">|</b><span>共7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=Ganbold Erdene‐Ochir&option=202" target="_blank" rel="nofollow">Ganbold Erdene‐Ochir;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nguyen Thanh Danh&option=202" target="_blank" rel="nofollow">Nguyen Thanh Danh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ly Nguyen Hoang&option=202" target="_blank" rel="nofollow">Ly Nguyen Hoang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Joo Sang‐Woo&option=202" target="_blank" rel="nofollow">Joo Sang‐Woo;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Linzi&option=202" target="_blank" rel="nofollow">Li Linzi;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kim B. Moon&option=202" target="_blank" rel="nofollow">Kim B. Moon;</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>Department of ChemistrySoongsil UniversitySangdo‐dong Dongjak‐gu Seoul 06978 South Korea;</p> <p>Department of ChemistrySoongsil UniversitySangdo‐dong Dongjak‐gu Seoul 06978 South Korea;</p> <p>Department of ChemistrySoongsil UniversitySangdo‐dong Dongjak‐gu Seoul 06978 South Korea;</p> <p>Department of ChemistrySoongsil UniversitySangdo‐dong Dongjak‐gu Seoul 06978 South Korea;</p> <p>Department of Chemistry College of Natural SciencesSeoul National UniversitySeoul 08826 South Korea;</p> <p>Department of Chemistry College of Natural SciencesSeoul National UniversitySeoul 08826 South Korea;</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/4724.html" title="光谱学">光谱学;</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=cyclin‐kinase inhibitor&option=203" rel="nofollow">cyclin‐kinase inhibitor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=gold surfaces&option=203" rel="nofollow">gold surfaces;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=potential energy distribution analysis&option=203" rel="nofollow">potential energy distribution analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Raman spectroscopy&option=203" rel="nofollow">Raman spectroscopy;</a> </p> <div class="translation"> 机译：细胞周期蛋白激酶抑制剂;密度函数理论;金表面;势能分布分析;拉曼光谱; </div> </li> </ul> </div> </div> <div class="literature cardcommon" id="literaturereference" style="display:none"> <div class="similarity "> <h3 class="all_title" id="enpatent111">引文网络</h3> <div class="referencetab clearfix"> <ul id="referencedaohang"> <li dataid="referenceul">参考文献</li> <li dataid="citationul">引证文献</li> <li dataid="commonreferenceul">共引文献</li> <li dataid="commoncitationul">同被引文献</li> <li dataid="tworeferenceul">二级参考文献</li> <li dataid="twocitationul">二级引证文献</li> </ul> </div> <div class="reference_details" id="referenceList"> <ul id="referenceul"></ul> <ul id="citationul"></ul> <ul id="commonreferenceul"></ul> <ul id="commoncitationul"></ul> <ul id="tworeferenceul"></ul> <ul id="twocitationul"></ul> </div> </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/0704025815076.html">Raman spectroscopy and density functional theory study of energetically closely separated C <sub xmlns="http://www.wiley.com/namespaces/wiley">2</sub>2 ′‐endo and C <sub xmlns="http://www.wiley.com/namespaces/wiley">3</sub>3 ′‐endo pentose forms in purine nucleoside analogue drug‐gold conjugates</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ganbold Erdene‐Ochir&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ganbold Erdene‐Ochir,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nguyen Thanh Danh&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nguyen Thanh Danh,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ly Nguyen Hoang&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ly Nguyen Hoang,</a> <a href="/journal-foreign-35645/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering .</a> <span>2018</span><span>,第3期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：拉曼光谱和密度函数理论研究大力密切分离的c <sub xmlns =“http://www.wiley.com/namespaces/wiley”> 2 </ sub> 2'-endo和c <sub xmlns =“http： //www.wiley.com/namespaces/wiley"3'3'/ sub，3' - 嘌呤核苷类似物药金缀合物中的pentose形式</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025814989.html">Raman study of HoFe <sub xmlns="http://www.wiley.com/namespaces/wiley">3</sub>3 (BO <sub xmlns="http://www.wiley.com/namespaces/wiley">3</sub>3 ) <sub xmlns="http://www.wiley.com/namespaces/wiley">4</sub>4 at simultaneously high pressure and high temperature: <i xmlns="http://www.wiley.com/namespaces/wiley">pp – <i xmlns="http://www.wiley.com/namespaces/wiley">TT phase diagram</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Krylov A. 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