A combined DFT and molecular docking study on novel tricarbonylrhenium(I) complexes bearing mono- and bivalent benzenesulfonamide scaffolds as human carbonic anhydrase IX and XII inhibitors

•Mono- and bivalent benzenesulfonamide rhenium(I) complexes were studied via a computational approach.•The bivalent ligands and their bivalent Re(I) complexes are more reactive than their monovalent counterparts.•Molecular docking simulations were performed using Molegro and AutoDock 4.2 programs.•Docking investigation revealed that bivalent ligands and their associated Re(I) complexes have a greater binding affinity to human carbonic anhydrase IX and XII than monovalent ligands.