Khalifa Ibrahim, Zhu Wei, Mohammed Hammad Hamed Hammad, Dutta Kunal, Li Chunmei
Food Technology Department, Faculty of Agriculture, Benha University, Benha, Egypt.
College of Food Science and Technology, Key Laboratory of Environment Correlative Food Science, Ministry of Education, Huazhong Agricultural University, Wuhan, China.
J Food Biochem. 2020 Oct;44(10):e13432. doi: 10.1111/jfbc.13432. Epub 2020 Aug 11.
Coronavirus epidemic 2019 (COVID-19), instigated by SARS-CoV-2 virus, is recently raising worldwide and inspiring global health worries. The main 3-chymotrypsin-like cysteine protease (3CL) enzyme of SARS-CoV-2, which operates its replication, could be used as a medication discovery point. We therefore theoretically studied and docked the effects of 19 hydrolysable tannins on SARS-CoV-2 by assembling with the catalytic dyad residues of its 3CL using molecular operating environment (MOE 09). Results discovered that pedunculagin, tercatain, and castalin intensely interacted with the receptor binding site and catalytic dyad (Cys145 and His41) of SARS-CoV-2. Our analyses estimated that the top three hits might serve as potential inhibitor of SARS-CoV-2 leading molecules for additional optimization and drug development process to combat COVID-19. This study unleashed that tannins with specific structure could be utilized as natural inhibitors against COVID-19. PRACTICAL APPLICATIONS: The 3CL controls SARS-CoV-2 copying and manages its life series, which was targeted in case of SARS-CoV and MERS-CoV coronavirus. About 19 hydrolysable tannins were computed against 3CL of SARS-CoV-2. Pedunculagin, tercatain, and castalin interacted with Cys145 and His41 of SARS-CoV-2-3CL. Pedunculagin-SARS-CoV-2-3CL remain stable, with no obvious fluctuations. We predicted that the understandings gained in the current research may evidence valued for discovering and unindustrialized innovative natural inhibitors for COVID-19 in the nearby future.
2019年冠状病毒病（COVID-19）由严重急性呼吸综合征冠状病毒2（SARS-CoV-2）引发，近期在全球范围内蔓延，引发了全球健康担忧。SARS-CoV-2的主要3-胰凝乳蛋白酶样半胱氨酸蛋白酶（3CL）酶负责其复制，可作为药物研发靶点。因此，我们使用分子操作环境（MOE 09），通过与SARS-CoV-2的3CL催化二元残基组装，从理论上研究并对接了19种可水解单宁对SARS-CoV-2的作用。结果发现，没食子儿茶素、儿茶素和卡斯他宁与SARS-CoV-2的受体结合位点和催化二元残基（Cys145和His41）强烈相互作用。我们的分析估计，排名前三的命中物可能作为SARS-CoV-2潜在抑制剂的先导分子，用于进一步优化和药物开发过程以对抗COVID-19。这项研究表明，具有特定结构的单宁可作为抗COVID-19的天然抑制剂。实际应用：3CL控制SARS-CoV-2的复制并管理其生命周期，在SARS-CoV和中东呼吸综合征冠状病毒（MERS-CoV）的情况下也是如此。针对SARS-CoV-2的3CL计算了约19种可水解单宁。没食子儿茶素、儿茶素和卡斯他宁与SARS-CoV-2-3CL的Cys145和His41相互作用。没食子儿茶素-SARS-CoV-2-3CL保持稳定，无明显波动。我们预测，当前研究中获得的认识可能对在不久的将来发现和开发抗COVID-19的新型天然抑制剂具有重要价值。
