Figures & data
Figure 1. Overlap of bound ligand (green) extracted from crystal structure of hCA II (3K34) and its docked conformation (pink).
Figure 2. Modulation of structural elements for SAR of bCA II inhibition.
Scheme 1. Structures of thiourea derived sulfonamide based inhibitors of bCA II.
Table 1. bCA II inhibition data for thiourea derived sulfonamides.
Table 2. Calculated binding free energy (ΔG kcal/mol) along with rank and sub-rank of compounds.
Figure 3. Overlap of all docked compounds inside the enzyme’s active site showing similar mode of binding of sulfonamide moiety with the Zn center of the active site.
Table 3. Estimation of “drug-likeness” and ADME properties of compounds.
Supplemental material