Synthesis, Crystal Structure, Inhibitory Activity and Molecular Docking of Coumarins/Sulfonamides Containing Triazolyl Pyridine Moiety as Potent Selective Carbonic Anhydrase IX and XII Inhibitors
نویسندگان
چکیده
In this work, two classes of Carbonic Anhydrase (CA) inhibitors, sulfonamide and coumarin derivatives linked to pyta moiety (2a-b) their corresponding rhenium complexes (3a-b), were designed. These compounds synthesized fully characterized by classical analytical methods X-ray diffraction. All the evaluated for inhibitory activity against hCA isoforms I, II, IX XII. They exhibited high activities in range nanomolar both XII isoforms. The compound 2a showed strongest inhibition tumour-associated isoform with a Ki 11.7 nM. selectively inhibited all derivatives, constants ranging from 12.7 nM (2b) 44.5 (3b), while I II slightly (in micromolar range), as expected. terms selectivity, compared previously published complex-based CA complex 3b one highest selectivities off-target making it potential anti-cancer drug candidate. Molecular docking calculations performed investigate profiles investigated at active site rationalize our results.
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ژورنال
عنوان ژورنال: Crystals
سال: 2021
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst11091076