Kinetic and docking studies of cytosolic/tumor-associated carbonic anhydrase isozymes I,II and IX with some hydroxylic compounds |
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| Authors: | Serdar Durdagi Neslihan Korkmaz Semra Işık Daniela Vullo Demet Astley Deniz Ekinci |
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| Institution: | 1. Department of Biophysics, School of Medicine, Bah?e?ehir University, Istanbul, Turkey,;2. Department of Chemistry, Science Faculty, Ege University, Izmir, Turkey,;3. Department of Chemistry, Science &4. Art Faculty, Balikesir University, Balikesir, Turkey,;5. Polo Scientifico, Laboratorio Di Chimica Bioinorganica, Università Degli Studi Di Firenze, Florence, Italy,;6. Department of Agricultural Biotechnology, Faculty of Agriculture, Ondokuz May?s University, Samsun, Turkey, and |
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| Abstract: | A series of hydroxylic compounds (1–10, NK-154 and NK-168) have been assayed for the inhibition of three physiologically relevant carbonic anhydrase isozymes, the cytosolic isozymes I, II and tumor-associated isozyme IX. The investigated compounds showed inhibition constants in the range of 0.068–4003, 0.012–9.9 and 0.025–115?μm at the hCA I, hCA II and hCA IX enzymes, respectively. In order to investigate the binding mechanisms of these inhibitors, in silico studies were also applied. Molecular docking scores of the studied compounds are calculated using scoring algorithms, namely Glide/induced fit docking. The inhibitory potencies of the novel compounds were analyzed at the human isoforms hCA I, hCA II and hCA IX as targets and the KI values were calculated. |
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| Keywords: | Cancer carbonic anhydrase docking hydroxyl interaction |
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