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. 2024 May 3;9(19):20937–20956. doi: 10.1021/acsomega.4c00028

Table 4. Binding Scores Obtained from Molecular Docking Calculations.

AutoDock Vina binding scores (kcal/mol)
AutoDock Vina binding scores (kcal/mol)
compounds hCA I hCA II compounds hCA I hCA II
3a –5.80 –6.20 14 –5.70 –6.10
3b –6.20 –6.00 15 –5.70 –6.10
3c –6.10 –5.90 16 –7.10 –7.40
4a –6.10 –6.50 17 –6.90 –7.60
4b –6.40 –6.20 18 –6.90 –7.80
4c –6.30 –6.00 19 –7.40 –7.40
7 –5.80 –6.40 20 –6.90 –7.40
8 –5.60 –6.40 21 –6.90 –7.30
9 –5.60 –6.60 22 –6.50 –7.00
10 –5.70 –5.90 23 –6.60 –7.10
11 –5.90 –6.00 24 –6.60 –7.30
12 –5.90 –6.00 acetazolamide –5.50 –5.90
13 –5.70 –5.70