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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
  1. Italic values indicating standard drug