Investigation into SARS-CoV-2 Resistance of Compounds in Garlic Essential Oil
Investigation into SARS-CoV-2 Resistance of Compounds in Garlic Essential Oil
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DOI：
10.1021/acsomega.0c00772
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发表时间：
2020-04-14
期刊：
影响因子：
4.1
通讯作者：
Nguyen Thi Ai Nhung
中科院分区：
文献类型：
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作者：
Bui Thi Phuong Thuy;Tran Thi Ai My;Nguyen Thi Ai Nhung
通过GC-MS分析，从大蒜精油（T）中鉴定出18种活性物质，其中包括17种有机硫化合物。第一次，使用分子对接技术，我们报告了所考虑的化合物对宿主受体血管紧张素转换酶2（ACE 2）蛋白在人体内的抑制作用，这导致了关于单个化合物对SARS-CoV-2的主要蛋白酶（PDB 6LU 7）蛋白的冠状病毒抗性的关键基础。结果表明，大蒜精油中含有17种有机硫化合物，占大蒜精油总含量的99.4%，它们与SARS-CoV-2的ACE 2蛋白和主要蛋白酶PDB 6LU 7的氨基酸有较强的相互作用。其中烯丙基二硫醚和烯丙基三硫醚的抗病毒活性最强，在大蒜精油中含量最高（51.3%）。有趣的是，对接结果表明17种物质的协同相互作用，表现出良好的抑制ACE 2和PDB 6LU 7蛋白。结果表明，大蒜精油是一种有价值的天然抗病毒源，有助于防止冠状病毒入侵人体。
Eighteen active substances, including 17 organosulfur compounds found in garlic essential oil (T), were identified by GC-MS analysis. For the first time, using the molecular docking technique, we report the inhibitory effect of the considered compounds on the host receptor angiotensin-converting enzyme 2 (ACE2) protein in the human body that leads to a crucial foundation about coronavirus resistance of individual compounds on the main protease (PDB6LU7) protein of SARS-CoV-2. The results show that the 17 organosulfur compounds, accounting for 99.4% contents of the garlic essential oil, have strong interactions with the amino acids of the ACE2 protein and the main protease PDB6LU7 of SARS-CoV-2. The strongest anticoronavirus activity is expressed in allyl disulfide and allyl trisulfide, which account for the highest content in the garlic essential oil (51.3%). Interestingly, docking results indicate the synergistic interactions of the 17 substances, which exhibit good inhibition of the ACE2 and PDB6LU7 proteins. The results suggest that the garlic essential oil is a valuable natural antivirus source, which contributes to preventing the invasion of coronavirus into the human body.