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Original Article

3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules

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Pages 449-455 | Received 11 Mar 2013, Accepted 24 Apr 2013, Published online: 01 Jul 2013

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Read on this site (18)

Viviana De Luca, Vincenzo Carginale, Claudiu T. Supuran & Clemente Capasso. (2022) The gram-negative bacterium Escherichia coli as a model for testing the effect of carbonic anhydrase inhibition on bacterial growth. Journal of Enzyme Inhibition and Medicinal Chemistry 37:1, pages 2092-2098.
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Antonio Tarín-Pelló, Beatriz Suay-García & María-Teresa Pérez-Gracia. (2022) Antibiotic resistant bacteria: current situation and treatment options to accelerate the development of a new antimicrobial arsenal. Expert Review of Anti-infective Therapy 20:8, pages 1095-1108.
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Claudiu T. Supuran & Clemente Capasso. (2020) Antibacterial carbonic anhydrase inhibitors: an update on the recent literature. Expert Opinion on Therapeutic Patents 30:12, pages 963-982.
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Bo Zuo, Xiaoxu Ma, Li Wu, Jiang Zhao, Xinlei Gao & Kang Dai. (2020) Synergy and isosterism design of a phosphorus-free lubricating additive. Journal of Dispersion Science and Technology 41:7, pages 949-959.
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Sonia Del Prete, Silvia Bua, Claudiu T. Supuran & Clemente Capasso. (2020) Escherichia coli γ-carbonic anhydrase: characterisation and effects of simple aromatic/heterocyclic sulphonamide inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 35:1, pages 1545-1554.
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Sonia Del Prete, Alessio Nocentini, Claudiu T. Supuran & Clemente Capasso. (2020) Bacterial ι-carbonic anhydrase: a new active class of carbonic anhydrase identified in the genome of the Gram-negative bacterium Burkholderia territorii. Journal of Enzyme Inhibition and Medicinal Chemistry 35:1, pages 1060-1068.
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Mahalakshmi Thillainayagam, Kullappan Malathi, Anand Anbarasu, Harpreet Singh, Renu Bahadur & Sudha Ramaiah. (2019) Insights on inhibition of Plasmodium falciparum plasmepsin I by novel epoxyazadiradione derivatives – molecular docking and comparative molecular field analysis. Journal of Biomolecular Structure and Dynamics 37:12, pages 3168-3182.
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Claudiu T. Supuran & Clemente Capasso. (2018) Biomedical applications of prokaryotic carbonic anhydrases. Expert Opinion on Therapeutic Patents 28:10, pages 745-754.
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Sonia Del Prete, Viviana De Luca, Giuseppina De Simone, Claudiu T. Supuran & Clemente Capasso. (2016) Cloning, expression and purification of the complete domain of the η-carbonic anhydrase from Plasmodium falciparum. Journal of Enzyme Inhibition and Medicinal Chemistry 31:sup4, pages 54-59.
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Zübeyir Huyut, Şükrü Beydemir & İlhami Gülçin. (2016) Inhibitory effects of some phenolic compounds on the activities of carbonic anhydrase: from in vivo to ex vivo. Journal of Enzyme Inhibition and Medicinal Chemistry 31:6, pages 1234-1240.
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György M. Buzás & Claudiu T. Supuran. (2016) The history and rationale of using carbonic anhydrase inhibitors in the treatment of peptic ulcers. In memoriam Ioan Puşcaş (1932–2015). Journal of Enzyme Inhibition and Medicinal Chemistry 31:4, pages 527-533.
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Shalini Singh & Claudiu T. Supuran. (2016) In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents. Journal of Enzyme Inhibition and Medicinal Chemistry 31:3, pages 417-424.
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Murat Bozdag, Fabrizio Carta, Daniela Vullo, Semra Isik, Zeid AlOthman, Sameh M. Osman, Andrea Scozzafava & Claudiu T. Supuran. (2016) Dithiocarbamates with potent inhibitory activity against the Saccharomyces cerevisiae β-carbonic anhydrase. Journal of Enzyme Inhibition and Medicinal Chemistry 31:1, pages 132-136.
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Eleni Vrontaki, Georgia Melagraki, Thomas Mavromoustakos & Antreas Afantitis. (2016) Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening. Journal of Enzyme Inhibition and Medicinal Chemistry 31:1, pages 38-52.
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Joanna Ombouma, Daniela Vullo, Stephan Köhler, Pascal Dumy, Claudiu T. Supuran & Jean-Yves Winum. (2015) N-glycosyl-N-hydroxysulfamides as potent inhibitors of Brucella suis carbonic anhydrases. Journal of Enzyme Inhibition and Medicinal Chemistry 30:6, pages 1010-1012.
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Namrata Singasane, Prashant S. Kharkar, Mariangela Ceruso, Claudiu T. Supuran & Mrunmayee P. Toraskar. (2015) Inhibition of carbonic anhydrase isoforms I, II, IX and XII with Schiff’s bases incorporating iminoureido moieties. Journal of Enzyme Inhibition and Medicinal Chemistry 30:6, pages 901-907.
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Mehmet Arslan, Murat Şentürk, İsmail Fidan, Oktay Talaz, Deniz Ekinci, Sedat Coşgun & Claudiu T. Supuran. (2015) Synthesis of 3,4-dihydroxypyrrolidine-2,5-dione and 3,5-dihydroxybenzoic acid derivatives and evaluation of the carbonic anhydrase I and II inhibition. Journal of Enzyme Inhibition and Medicinal Chemistry 30:6, pages 896-900.
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Daniela Vullo, Semra Isik, Murat Bozdag, Fabrizio Carta & Claudiu T. Supuran. (2015) 7-Amino-3,4-dihydro-1H-quinolin-2-one, a compound similar to the substituted coumarins, inhibits α-carbonic anhydrases without hydrolysis of the lactam ring. Journal of Enzyme Inhibition and Medicinal Chemistry 30:5, pages 773-777.
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Articles from other publishers (22)

Alessio Nocentini, Clemente Capasso & Claudiu T. Supuran. (2023) Carbonic Anhydrase Inhibitors as Novel Antibacterials in the Era of Antibiotic Resistance: Where Are We Now?. Antibiotics 12:1, pages 142.
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Cristina Campestre, Viviana De Luca, Simone Carradori, Rossella Grande, Vincenzo Carginale, Andrea Scaloni, Claudiu T. Supuran & Clemente Capasso. (2021) Carbonic Anhydrases: New Perspectives on Protein Functional Role and Inhibition in Helicobacter pylori. Frontiers in Microbiology 12.
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Viviana De Luca, Andrea Petreni, Alessio Nocentini, Andrea Scaloni, Claudiu T. Supuran & Clemente Capasso. (2021) Effect of Sulfonamides and Their Structurally Related Derivatives on the Activity of ι-Carbonic Anhydrase from Burkholderia territorii. International Journal of Molecular Sciences 22:2, pages 571.
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Sharda Sundaram Sanjay & Ashutosh Kumar ShuklaSharda Sundaram Sanjay & Ashutosh Kumar Shukla. 2021. Potential Therapeutic Applications of Nano-antioxidants. Potential Therapeutic Applications of Nano-antioxidants 101 112 .
Sonia Del Prete, Viviana De Luca, Silvia Bua, Alessio Nocentini, Vincenzo Carginale, Claudiu T. Supuran & Clemente Capasso. (2020) The Effect of Substituted Benzene-Sulfonamides and Clinically Licensed Drugs on the Catalytic Activity of CynT2, a Carbonic Anhydrase Crucial for Escherichia coli Life Cycle. International Journal of Molecular Sciences 21:11, pages 4175.
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Sonia Del Prete, Viviana De Luca, Alessio Nocentini, Andrea Scaloni, Margaret D. Mastrolorenzo, Claudiu T. Supuran & Clemente Capasso. (2020) Anion Inhibition Studies of the Beta-Carbonic Anhydrase from Escherichia coli. Molecules 25:11, pages 2564.
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Stephani Joy Y. Macalino, Junie B. Billones, Voltaire G. Organo & Maria Constancia O. Carrillo. (2020) In Silico Strategies in Tuberculosis Drug Discovery. Molecules 25:3, pages 665.
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Jian-Ping Hu, Zhi-Xiang Wu, Tao Xie, Xin-Yu Liu, Xiao Yan, Xin Sun, Wei Liu, Li Liang, Gang He, Ya Gan, Xiao-Jun Gou, Zheng Shi, Qiang Zou, Hua Wan, Hu-Bing Shi & Shan Chang. (2019) Applications of Molecular Simulation in the Discovery of Antituberculosis Drugs: A Review. Protein & Peptide Letters 26:9, pages 648-663.
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Claudiu T. Supuran & Clemente Capasso. 2019. Carbonic Anhydrases. Carbonic Anhydrases 387 417 .
Visvaldas Kairys, Kliment Olechnovič, Vytautas Raškevičius & Daumantas Matulis. 2019. Carbonic Anhydrase as Drug Target. Carbonic Anhydrase as Drug Target 215 232 .
Zhan Wang, Tingting Wang, Guoyan Yang, Xinlei Gao & Kang Dai. (2017) Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA. Friction 6:3, pages 289-296.
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Claudiu Supuran & Clemente Capasso. (2017) An Overview of the Bacterial Carbonic Anhydrases. Metabolites 7:4, pages 56.
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Yi Song, Rongxin Qin, Xichun Pan, Qin Ouyang, Tianyu Liu, Zhaoxia Zhai, Yingchun Chen, Bin Li & Hong Zhou. (2016) Design of New Antibacterial Enhancers Based on AcrB’s Structure and the Evaluation of Their Antibacterial Enhancement Activity. International Journal of Molecular Sciences 17:11, pages 1934.
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Vito Coviello, Beatrice Marchi, Stefania Sartini, Luca Quattrini, Anna Maria Marini, Francesca Simorini, Sabrina Taliani, Silvia Salerno, Paola Orlandi, Anna Fioravanti, Teresa Di Desidero, Daniela Vullo, Federico Da Settimo, Claudiu T. Supuran, Guido Bocci & Concettina La Motta. (2016) 1,2-Benzisothiazole Derivatives Bearing 4-, 5-, or 6-Alkyl/arylcarboxamide Moieties Inhibit Carbonic Anhydrase Isoform IX (CAIX) and Cell Proliferation under Hypoxic Conditions. Journal of Medicinal Chemistry 59:13, pages 6547-6552.
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Mustafa Durgun, Hasan Turkmen, Mariangela Ceruso & Claudiu T. Supuran. (2016) Synthesis of 4-sulfamoylphenyl-benzylamine derivatives with inhibitory activity against human carbonic anhydrase isoforms I, II, IX and XII. Bioorganic & Medicinal Chemistry 24:5, pages 982-988.
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Elisabetta Barresi, Silvia Salerno, Anna Maria Marini, Sabrina Taliani, Concettina La Motta, Francesca Simorini, Federico Da Settimo, Daniela Vullo & Claudiu T. Supuran. (2016) Sulfonamides incorporating heteropolycyclic scaffolds show potent inhibitory action against carbonic anhydrase isoforms I, II, IX and XII. Bioorganic & Medicinal Chemistry 24:4, pages 921-927.
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Viviana De Luca, Daniela Vullo, Sonia Del Prete, Vincenzo Carginale, Sameh M. Osman, Zeid AlOthman, Claudiu T. Supuran & Clemente Capasso. (2016) Cloning, characterization and anion inhibition studies of a γ-carbonic anhydrase from the Antarctic bacterium Colwellia psychrerythraea. Bioorganic & Medicinal Chemistry 24:4, pages 835-840.
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Elham Baher, Naser Darzi, Ali Morsali & Safar Ali Beyramabadi. (2015) Quantum Chemical Studies of Some Sulphanilamide Schiff Bases Inhibitor Activity Using QSAR Methods. Journal of the Korean Chemical Society 59:6, pages 483-487.
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Mariangela Ceruso, Fabrizio Carta, Sameh M. Osman, Zeid Alothman, Simona Maria Monti & Claudiu T. Supuran. (2015) Inhibition studies of bacterial, fungal and protozoan β-class carbonic anhydrases with Schiff bases incorporating sulfonamide moieties. Bioorganic & Medicinal Chemistry 23:15, pages 4181-4187.
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Shalini Singh. (2015) Computational design and chemometric QSAR modeling of Plasmodium falciparum carbonic anhydrase inhibitors. Bioorganic & Medicinal Chemistry Letters 25:1, pages 133-141.
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Busra Sarikaya, Mariangela Ceruso, Fabrizio Carta & Claudiu T. Supuran. (2014) Inhibition of carbonic anhydrase isoforms I, II, IX and XII with novel Schiff bases: Identification of selective inhibitors for the tumor-associated isoforms over the cytosolic ones. Bioorganic & Medicinal Chemistry 22:21, pages 5883-5890.
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Sonia Del Prete, Daniela Vullo, Sameh M. Osman, Andrea Scozzafava, Zeid AlOthman, Clemente Capasso & Claudiu T. Supuran. (2014) Sulfonamide inhibition study of the carbonic anhydrases from the bacterial pathogen Porphyromonas gingivalis: The β-class (PgiCAb) versus the γ-class (PgiCA) enzymes. Bioorganic & Medicinal Chemistry 22:17, pages 4537-4543.
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