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The MD simulation interaction energy of the top five compounds was predicted in the table.
| Ligand Name | Total Energy | Average Energy | ||
|---|---|---|---|---|
| R1 | R2 | R3 | ||
| Licochalcone B | –105.8469 | –116.8744 | –99.7185 | –107.4799 |
| Echinatin | –102.3061 | –143.673 | –113.2652 | –119.7481 |
| Licochalcone A | –112.8598 | –104.1913 | –100.7909 | –105.9473 |
| Liquiritigenin | –84.437 | –92.9508 | –93.1907 | –90.1928 |
| Licochalcone E | –110.7497 | –101.6259 | –81.5792 | –97.9849 |
