Molecular docking study of coumarin-hydroxybenzohydrazide hybrid as an inhibitor of carbonic anhydrases IX and XII

Abstract

Carbonic anhydrase isoforms IX and XII are crucial for the regulation of extracellular pH thus facilitating cancer cell proliferation, invasion, and metastasis. Therefore, discovering good inhibitors of CA-IX and CA-XII is of great importance. In this study, the inhibitory activity of previously synthesized coumarin-hydroxybenzohydrazide 3a and its parent molecule 4-hydroxycoumarin, against enzymes CA-IX and CA-XII was investigated. For that purpose, the molecular docking study was performed. The activity of both investigated compounds was calculated for neutral and anionic species. The obtained results indicate that compound 3a expresses good inhibitory activity towards both investigated enzymes, but inhibitory activity is significantly better towards CA-XII than CA-IX.