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SARS-CoV-2 3CLpro抑制剂的设计、合成及分子对接研究
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Abstract:
本研究以结构简单且活性优异的SARS-CoV-2 3CLpro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1H NMR、13C 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 3CLpro抑制剂。
In this study, SARS-CoV-2 3CLpro 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 1H NMR, 13C 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 3CLpro inhibitors.
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