Spectroscopic and molecular modeling studies on binding of dorzolamide to bovine and human carbonic anhydrase II

2015 ◽  
Vol 80 ◽  
pp. 189-199 ◽  
Author(s):  
Nooshin Bijari ◽  
Sirous Ghobadi ◽  
Hamid Mahdiuni ◽  
Reza Khodarahmi ◽  
Seyyed Abolghasem Ghadami
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ii ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Human Carbonic Anhydrase

scholarly journals Indole-Based Hydrazones Containing A Sulfonamide Moiety as Selective Inhibitors of Tumor-Associated Human Carbonic Anhydrase Isoforms IX and XII

2019 ◽  
Vol 20 (9) ◽  
pp. 2354 ◽  
Author(s):  
Kübra Demir-Yazıcı ◽  
Silvia Bua ◽  
Nurgül Mutlu Akgüneş ◽  
Atilla Akdemir ◽  
Claudiu T. Supuran ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Enzyme Inhibition ◽  
Active Sites ◽  
Selective Inhibitors ◽  
Binding Interactions ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Human Carbonic Anhydrase

Novel sulfonamidoindole-based hydrazones with a 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide scaffold were synthesized and tested in enzyme inhibition assays against the tumor-associated carbonic anhydrase isoforms, hCA IX and XII, and the off-targets, hCA I and II. The compounds showed selectivity against hCA IX and XII over hCA I and II. Six compounds showed KI values lower than 10 nM against hCA IX or XII. Molecular modeling studies were performed to suggest binding interactions between the ligand and the hCA active sites.

Novel hydrazido benzenesulfonamides-isatin conjugates: Synthesis, carbonic anhydrase inhibitory activity and molecular modeling studies

2018 ◽  
Vol 157 ◽  
pp. 28-36 ◽  
Author(s):  
Mahmoud F. Abo-Ashour ◽  
Wagdy M. Eldehna ◽  
Alessio Nocentini ◽  
Hany S. Ibrahim ◽  
Silvia Bua ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies

scholarly journals Novel 8-Substituted Coumarins That Selectively Inhibit Human Carbonic Anhydrase IX and XII

2019 ◽  
Vol 20 (5) ◽  
pp. 1208 ◽  
Author(s):  
Kerem Buran ◽  
Silvia Bua ◽  
Giulio Poli ◽  
F. Önen Bayram ◽  
Tiziano Tuccinardi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Mechanism Of Action ◽  
Inhibitory Activity ◽  
Carbonic Anhydrase Ix ◽  
Specific Mechanism ◽  
Single Digit ◽  
Molecular Modeling Studies ◽  
Human Carbonic Anhydrase ◽  
Substituted Coumarins

A novel series of 8-substituted coumarin-based compounds, characterized by the presence of alkylpiperazine and arylpiperazine chains, were synthesized and tested for their inhibitory activity against four human carbonic anhydrase (hCA) isoforms. All compounds displayed nanomolar potency against the cancer-related hCA IX and hCA XII; moreover, they were shown to be devoid of any inhibitory activity toward the cytosolic hCA I and hCA II up to 10 µM concentration in the assay system. Therefore, the synthesized coumarin ligands demonstrated to be potent and selective hCA IX/XII inhibitors, and were shown to be as potent as the reference inhibitor acetazolamide against hCA XII, with single-digit nanomolar Ki values. Molecular modeling studies provided a rationale for explaining the selectivity profile of these non-classic hCA inhibitors and their interactions with the enzymes, according to their specific mechanism of action, thus paving the way for future structure-based lead optimization studies.

Novel synthesized SLC-0111 thiazole and thiadiazole analogues: Determination of their carbonic anhydrase inhibitory activity and molecular modeling studies

2019 ◽  
Vol 87 ◽  
pp. 794-802 ◽  
Author(s):  
Mahmoud F. Abo-Ashour ◽  
Wagdy M. Eldehna ◽  
Alessio Nocentini ◽  
Hany S. Ibrahim ◽  
Silvia Bua ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies
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