Published January 1, 2022
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Thiosemicarbazide-Substituted Coumarins as Selective Inhibitors of the Tumor Associated Human Carbonic Anhydrases IX and XII
Creators
- 1. Balikesir Univ, Fac Sci & Art, Dept Chem, TR-10145 Balikesir, Turkey
- 2. Univ Florence, NEUROFARBA Dept, Sez Sci Farmaceut & Nutraceut, Via Ugo Schiff 6, I-50019 Florence, Italy
- 3. Bezmialem Vakif Univ, Fac Pharm, Dept Pharmacol, Comp Aided Drug Discovery Lab, TR-34093 Istanbul, Turkey
Description
A novel series of thiosemicarbazide-substituted coumarins was synthesized and the inhibitory effects against four physiologically relevant carbonic anhydrase isoforms I, II, IX and XII showed selective activities on the tumor-associated IX and XII isozymes. Molecular modeling studies on selected compounds 14a and 22a were performed. The binding modes of such compounds were determined assuming their enzymatically active structures (i.e., cinnamic acid) in the thermodynamically favored, and not previously explored, E geometry. Molecular modelling suggests multiple interactions within the enzymatic cavity and may explain the high potency and selectivity reported for the hCAs IX and XII.
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