QSAR of Carbonic Anhydrase Inhibitors and Their Impact on Drug Design

2009 ◽  
pp. 375-397
Author(s):  
Adriano Martinelli ◽  
Tiziano Tuccinardi
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors

Drug Design of Carbonic Anhydrase Inhibitors as Anticonvulsant Agents

2009 ◽  
pp. 171-191
Author(s):  
Anne Thiry ◽  
Jean-Michel Dogn ◽  
Claudiu T. Supuran ◽  
Bernard Masereel
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors ◽  
Anticonvulsant Agents

scholarly journals Hydrophobic Substituents of the Phenylmethylsulfamide Moiety Can Be Used for the Development of New Selective Carbonic Anhydrase Inhibitors

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Giuseppina De Simone ◽  
Ginta Pizika ◽  
Simona Maria Monti ◽  
Anna Di Fiore ◽  
Jekaterina Ivanova ◽  
...  
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Zinc Binding ◽  
Binding Mechanism ◽  
Carbonic Anhydrase Inhibitors ◽  
X Ray ◽  
Human Carbonic Anhydrase ◽  
Hydrophobic Cleft

A new series of compounds containing a sulfamide moiety as zinc-binding group (ZBG) has been synthesized and tested for determining inhibitory properties against four human carbonic anhydrase (hCA) isoforms, namely, CAs I, II, IX, and XII. The X-ray structure of the cytosolic dominant isoform hCA II in complex with the best inhibitor of the series has also been determined providing further insights into sulfamide binding mechanism and confirming that such zinc-binding group, if opportunely derivatized, can be usefully exploited for obtaining new potent and selective CAIs. The analysis of the structure also suggests that for drug design purposes the but-2-yn-1-yloxy moiety tail emerges as a very interesting substituent of the phenylmethylsulfamide moiety due to its capability to establish strong van der Waals interactions with a hydrophobic cleft on the hCA II surface, delimited by residues Phe131, Val135, Pro202, and Leu204. Indeed, the complementarity of this tail with the cleft suggests that different substituents could be used to discriminate between isoforms having clefts with different sizes.

3-Phenyl-1H-Indole-5-Sulfonamides: Structure-Based Drug Design of a Promising Class of Carbonic Anhydrase Inhibitors

2010 ◽  
Vol 16 (29) ◽  
pp. 3317-3326 ◽  
Author(s):  
Ozlen Guzela ◽  
Alessio Innocenti ◽  
Daniela Vullo ◽  
Andrea Scozzafava ◽  
Claudiu T. Supuran
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors ◽  
Structure Based Drug Design

Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design

2004 ◽  
Vol 14 (14) ◽  
pp. 3757-3762 ◽  
Author(s):  
Jonna M Lehtonen ◽  
Seppo Parkkila ◽  
Daniela Vullo ◽  
Angela Casini ◽  
Andrea Scozzafava ◽  
...  
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors ◽  
Novel Target

X-ray crystallography-promoted drug design of carbonic anhydrase inhibitors

2015 ◽  
Vol 51 (33) ◽  
pp. 7108-7111 ◽  
Author(s):  
Jekaterina Ivanova ◽  
Janis Leitans ◽  
Muhammet Tanc ◽  
Andris Kazaks ◽  
Raivis Zalubovskis ◽  
...  
Keyword(s):  
Drug Design ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Crystallization Experiments ◽  
Hydrolysis Of

The X-ray co-crystallization experiments of saccharin derivative with carbonic anhydrase revealed hydrolysis of isothiazole ring of saccharin and guided design of new inhibitors.

Discovery of Carbonic Anhydrase Inhibitors through Molecular Docking as Novel Anticancer Agents

2020 ◽  
pp. 84-91
Author(s):  
Ahmed Alharbi ◽  
Waleed Mansi Alshammari ◽  
Turki A. K. Alreshidi
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Carbonic Anhydrase ◽  
Anticancer Agents ◽  
Computational Techniques ◽  
Scoring Functions ◽  
Common People ◽  
Carbonic Anhydrase Inhibitors ◽  
Zinc Database ◽  
Life Threatening

The cancer is the world's most silent and life-threatening diseases, which may arise in most common people without any indication at any age and result in uncontrolled growth and metastasis. In the current manuscript, we targeted the discovery of novel carbonic anhydrase IX inhibitors. The discovery is based on computational techniques based on direct and indirect drug design. We screened nearly 500000 compounds from the zinc database to identify the top 1000 compounds with indirect drug design techniques while the top 200 were docked for the interactions and scoring functions. The top 12 out of these were reported in the manuscript, which showed higher binding scores than the standard compounds with selectivity based on interaction. These leads may be the future drugs for anticancer agents through carbonic anhydrase inhibitors.

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