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The pyrogallol compounds containing adamantanes were designed and synthesized by acyl chloride method and carbodiimide condensation method in order to obtain better anti-coronavirus activity compounds. All the 20 target compounds were characterized by mass spectrometry, 1H NMR and 13C NMR, and the coronavirus main protease (Mpro) inhibitory activity and molecular docking were tested. The activity of 20 pyrogallol analogues targeting Mpro was screened. The IC50 values of compounds 2e and 2m were 0.98 and 0.36 μmol·L-1, respectively. Compound 2e is close to the positive drug (baicalein) IC50. Compared with baicalein, compound 2m has better activity, and its IC50 value is about 0.4 times that of baicalein. The molecular docking results show that it interacts with SARS-CoV-2 Mpro mainly through hydrogen bonds and hydrophobic bonds. The hit compound 2m obtained in this study provides a new material basis and research ideas for the development of anti-coronavirus drugs.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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