Table 2 Comparison of in vitro activity and molecular docking studies
From: In silico design and synthesis of targeted rutin derivatives as xanthine oxidase inhibitors
Compound | Docking score | Binding energy [ΔG (KJ/mol)] | IC50 (µM) |
|---|---|---|---|
RU3a1 | − 12.907 | − 88.383 | 09.924 ± 0.01 |
RU3a2 | − 11.456 | − 67.673 | 07.905 ± 0.15 |
RU3a3 | − 13.244 | − 91.242 | 04.870 ± 0.02 |
RU4b1 | − 11.591 | − 60.323 | 15.037 ± 0.01 |
RU4b2 | − 12.021 | − 72.991 | 12.541 ± 0.45 |
RU7c1 | − 11.310 | − 55.854 | 19.377 ± 0.38 |
RU7c2 | − 10.980 | − 61.268 | 17.428 ± 0.01 |
RU7c3 | 11.037 | 50.217 | 13.476 ± 0.25 |
Rutin | − 10.944 | − 45.549 | 20.867 ± 0.12 |
Allopurinol | − 3.366 | − 17.231 | 10.410 ± 0.72 |