QSAR and docking studies on Triazole Benzene Sulfonamides with human Carbonic anhydrase IX inhibitory activity

2019 ◽  
Vol 33 (12) ◽  
Author(s):  
P. Gopinath ◽  
M.K. Kathiravan
Keyword(s):  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Carbonic Anhydrase Ix ◽  
Human Carbonic Anhydrase

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.

scholarly journals Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 38079-38093
Author(s):  
Gopinath P. ◽  
Kathiravan M. K.
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrase Ix ◽  
Dynamics Simulation ◽  
Inhibition Activity ◽  
Human Carbonic Anhydrase

Compound 27 as best theoritical lead interacting with the residues of hCA IX enzyme.

scholarly journals Synthesis and Human Carbonic Anhydrase I, II, IX, and XII Inhibition Studies of Sulphonamides Incorporating Mono-, Bi- and Tricyclic Imide Moieties

2021 ◽  
Vol 14 (7) ◽  
pp. 693
Author(s):  
Kalyan K. Sethi ◽  
KM Abha Mishra ◽  
Saurabh M. Verma ◽  
Daniela Vullo ◽  
Fabrizio Carta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrases ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Carbonic Anhydrase I ◽  
Human Carbonic Anhydrase ◽  
Inhibition Studies

New derivatives were synthesised by reaction of amino-containing aromatic sulphonamides with mono-, bi-, and tricyclic anhydrides. These sulphonamides were investigated as human carbonic anhydrases (hCAs, EC 4.2.1.1) I, II, IX, and XII inhibitors. hCA I was inhibited with inhibition constants (Kis) ranging from 49 to >10,000 nM. The physiologically dominant hCA II was significantly inhibited by most of the sulphonamide with the Kis ranging between 2.4 and 4515 nM. hCA IX and hCA XII were inhibited by these sulphonamides in the range of 9.7 to 7766 nM and 14 to 316 nM, respectively. The structure–activity relationships (SAR) are rationalised with the help of molecular docking studies.

Abstract P038: Identification and functional evaluation of monoclonal antibodies specifically targeting human Carbonic Anhydrase IX

2022 ◽  
Author(s):  
Anne E. G. Lenferink ◽  
Jason Baardsnes ◽  
Traian Sulea ◽  
Cunle Wu ◽  
Maurizio Acchione ◽  
...  
Keyword(s):  
Monoclonal Antibodies ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ix ◽  
Functional Evaluation ◽  
Human Carbonic Anhydrase

Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity

2018 ◽  
Vol 157 ◽  
pp. 1214-1222 ◽  
Author(s):  
Andrea Angeli ◽  
Elena Trallori ◽  
Marta Ferraroni ◽  
Lorenzo Di Cesare Mannelli ◽  
Carla Ghelardini ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ix ◽  
Human Carbonic Anhydrase ◽  
Anti Tumor Activity

scholarly journals Novel thiazolidinone-containing compounds, without the well-known sulphonamide zinc-binding group acting as human carbonic anhydrase IX inhibitors

2018 ◽  
Vol 33 (1) ◽  
pp. 1299-1308 ◽  
Author(s):  
Özlen Güzel-Akdemir ◽  
Andrea Angeli ◽  
Kübra Demir ◽  
Claudiu T. Supuran ◽  
Atilla Akdemir
Keyword(s):  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ix ◽  
Zinc Binding ◽  
Human Carbonic Anhydrase
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