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The dimer form exhibited the highest binding affinity, with a binding energy of 7.9 kcal/mol and an inhibition constant of 1.595 M, significantly higher than both the monomer form (binding energy of 6.2 kcal/mol, K i of 28.21 M) and the reference inhibitor, ethacrynic acid (binding energy of 6.6 kcal/mol, K i of 14.35 M)

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