Development of new carbonic anhydrase inhibitors (CAIs) via virtual screening and multivalent approaches

The development of new therapeutic drugs targeting specific disease mechanisms is one of the main goals of medicinal chemistry. In the field of carbonic anhydrase (CA), the lack of selectivity of many active molecules presents a challenge in avoiding toxic effects and improving therapeutic efficacy. In this context, various drug-design approaches can support these goals by integrating computational, chemical, and synthetic tools. For example, the combination of ligand- and pharmacophore-based virtual screening (VS), along with multivalency systems, has emerged as effective strategies to overcome the low selectivity of CA inhibitors (CAIs), offering new opportunities in drug development.