%0 Journal Article
%T SARS-CoV-2 3CL<sup>pro</sup>抑制剂的设计、合成及分子对接研究<br>Design, Synthesis and Molecular Docking of SARS-CoV-2 3CL<sup>pro</sup> Inhibitors
%A 黄云
%A 司小宝
%A 何昕玙
%A 赵慧宇
%A 亓振凯
%A 聂木子
%J Hans Journal of Medicinal Chemistry
%P 352-357
%@ 2331-8295
%D 2022
%I Hans Publishing
%R 10.12677/HJMCe.2022.104037
%X 本研究以结构简单且活性优异的SARS-CoV-2 3CL<sup>pro</sup>抑制剂1为先导化合物，基于生物电子等排体原理设计了一系列新型吲哚苯酯衍生物。所有化合物均经一步酯化反应合成得到，利用<sup>1</sup>H NMR、<sup>13</sup>C NMR和HR-MS确定了其结构。分子对接结果显示部分化合物的打分高于先导化合物，这表明吲哚苯酯衍生物有望被开发为新型SARS-CoV-2 3CL<sup>pro</sup>抑制剂。<br />
In this study, SARS-CoV-2 3CL<sup>pro</sup> inhibitor 1 with a simple structure and potent antiviral activity was used as the lead compound to design a novel series of indolyl phenyl ester derivatives based on bi-oisosterism. All compounds were synthesized by one-step esterification, and their structures were characterized by <sup>1</sup>H NMR, <sup>13</sup>C NMR and HR-MS. Molecular docking results showed that some compounds displayed higher scores than the lead compound, indicating that indolyl phenyl ester derivatives could be developed as a novel SARS-CoV-2 3CL<sup>pro</sup> inhibitors.
%K SARS-CoV-2抑制剂，生物电子等排体原理，合成，分子对接<br>SARS-CoV-2 Inhibitors
%K Bioisosterism
%K Synthesis
%K Molecular Docking
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=58329