In silico study demonstrates potent binding affinity of novel thiazole-aminocoumarins to carbonic anhydrase IX, indicating potential therapeutic utility as anti-neoplastic agents.
Key Points
To evaluate the inhibitory activity and anti-neoplastic potential of novel amino-thiazole-incorporated aminocoumarin derivatives against the carbonic anhydrase IX enzyme using computational docking.
Conducted molecular docking simulations using Molecular Operating Environment (MOE) software version 2015.10 against the carbonic anhydrase IX crystal structure (PDB ID: 6fe0).
Calculated Standard Score (S-score) and Root Mean Square Deviation (RMSD) parameters to assess ligand binding affinities relative to the reference drug acetazolamide.
All four synthesized ligands (IIIa, IIIb, IIIc, and IIId) exhibited stronger binding affinities toward carbonic anhydrase IX than acetazolamide.
Compound IIId demonstrated the most favorable binding interaction, achieving an S-score of -10.6.