Exploiting the hydrophobic and hydrophilic binding sites for designing carbonic anhydrase inhibitors (219 visite)
Expert Opin Drug Discov (ISSN: 1746-0441), 2013 Jul; 8(7): 793-810.
Tipo di articolo: Journal Article,
Impact factor: 3.467, Impact factor a 5 anni: 2.37
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84879407175&partnerID=40&md5=912cf792ada2b1d55289ed44b3a8ca3a
Parole chiave: Carbon Disulfide Hydrolase, Carbonic Anhydrase, Carbonyl Sulfide Hydrolase, Coumarin, Dithiocarbamate, Ester, Hydroxamate, Natural Product, Phenol, Polyamine, Sulfocoumarin, Sulfonamide, X-Ray Crystallography, Benzenesulfonohydroxamic Acid, Carbon Dioxide, Carbonate Dehydratase Iii, Carbonate Dehydratase Inhibitor, Carbonate Dehydratase Xii, Hydroxamic Acid Derivative, N Methoxybenzenesulfonamide, Unclassified Drug, Binding Site, Catalysis, Chemical Structure, Drug Design, Drug Structure, Enzyme Inhibition, Hydrophilicity, Hydrophobicity, Priority Journal, Review, X Ray Crystallography, Carbonic Anhydrase Inhibitors, Humans, Hydrophobic And Hydrophilic Interactions, Models, Molecular, Structure-Activity Relationship,
Affiliazioni:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, 80134 Naples, Italy
Università Degli Studi di Firenze, NEUROFARBA Department, Via Ugo Schiff 6, 50019 Sesto Fiorentino (Florence), Italy
Universit Degli Studi di Firenze, NEUROFARBA Department, Via Ugo Schiff 6, 50019 Sesto Fiorentino (Florence), Italy
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Supuran, C. T., Carbonic anhydrases: Novel therapeutic applications for inhibitors and activators (2008) Nat Rev Drug Discov, 7, pp. 168-181
Smith, K. S., Jakubzick, C., Whittam, T. S., Ferry, J. G., Carbonic anhydrase is an ancient enzyme widespread in prokaryotes (1999) Proc Natl Acad Sci USA, 96, pp. 15184-15189
Eriksson, A. E., Jones, T. A., Liljas, A., Refined structure of human carbonic anhydrase II at 2. 0 A resolution (1988) Proteins, 4, pp. 274-282
Supuran, C. T., Bacterial carbonic anhydrases as drug targets: Towards novel antibiotics? (2011) Front Pharmacol, 2, p. 34
Monti, S. M., De Simone, G., Dathan, N. A., Kinetic and anion inhibition studies of a beta-carbonic anhydrase (FbiCA 1) from the C4 plant Flaveria bidentis (2013) Bioorg Med Chem Lett, 23, pp. 1626-1630
Supuran, C. T., Scozzafava, A., Casini, A., Carbonic anhydrase inhibitors (2003) Med Res Rev, 23, pp. 146-189
Supuran, C. T., Structure-based drug discovery of carbonic anhydrase inhibitors (2012) J Enzyme Inhib Med Chem, 27, pp. 759-772
Covarrubias, A. S., Bergfors, T., Jones, T. A., Hogbom, M., Structural mechanics of the pH-dependent activity of the beta-carbonic anhydrase from Mycobacterium tuberculosis (2006) J Biol Chem, 281, pp. 4993-4999
Domsic, J. F., Avvaru, B. S., Kim, C. U., Entrapment of carbon dioxide in the active site of carbonic anhydrase II (2008) J Biol Chem, 283, pp. 30766-30771
Maupin, C. M., Castillo, N., Taraphder, S., Chemical rescue of enzymes: Proton transfer in mutants of human carbonic anhydrase II (2011) J Am Chem Soc, 133, pp. 6223-6234
Whittington, D. A., Waheed, A., Ulmasov, B., Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells (2001) Proc Natl Acad Sci USA, 98, pp. 9545-9550
Pe a, K. L., Castel, S. E., De Araujo, C., Structural basis of the oxidative activation of the carboxysomal g-carbonic anhydrase, CcmM (2010) Proc Natl Acad Sci USA, 107, pp. 2455-2460
Woo, L. W., Ganeshapillai, D., Thomas, M. P., Structure-activity relationship for the first-in-class clinical steroid sulfatase inhibitor Irosustat (STX64, BN83495) (2011) ChemMedChem, 6, pp. 2019-2034
Almajan, G. L., Innocenti, A., Puccetti, L., Carbonic anhydrase inhibitors. Inhibition of the cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of 1, 3, 4-thiadiazole-and 1, 2, 4-triazole-thiols (2005) Bioorg Med Chem Lett, 15, pp. 2347-2352
Nair, S. K., Ludwig, P. A., Christianson, D. W., Two-site binding of phenol in the active site of human carbonic anhydrase II: Structural implications for substrate association (1994) J Am Chem Soc, 116, pp. 3659-3660
Davis, R. A., Innocenti, A., Poulsen, S. A., Supuran, C. T., Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes i and II from a natural product-based phenolic library (2010) Bioorg Med Chem, 18, pp. 14-18
Martin, D. P., Cohen, S. M., Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors (2012) Chem Commun (Camb), 48, pp. 5259-5261
Davis, R. A., Hofmann, A., Osman, A., Natural product-based phenols as novel probes for mycobacterial and fungal carbonic anhydrases (2011) J Med Chem, 54, pp. 1682-1692
McDonald, P. C., Winum, J. Y., Supuran, C. T., Dedhar, S., Recent developments in targeting carbonic anhydrase IX for cancer therapeutics (2012) Oncotarget, 3, pp. 84-97
Davis, R. A., Vullo, D., Maresca, A., Natural product coumarins that inhibit human carbonic anhydrases (2013) Bioorg Med Chem, 21, pp. 1539-1543
Buchieri, M. V., Riafrecha, L. E., Rodr guez, O. M., Inhibition of the b-carbonic anhydrases from Mycobacterium tuberculosis with C-cinnamoyl glycosides: Identification of the first inhibitor with anti-mycobacterial activity (2013) Bioorg Med Chem Lett, 23, pp. 740-743
Kazancio lu, E. A., G ney, M., ent rk, M., Supuran, C. T., Simple methanesulfonates are hydrolyzed by the sulfatase carbonic anhydrase activity (2012) J Enzyme Inhib Med Chem, 27, pp. 880-885
Svastov, E., Hul kov, A., Rafajov, M., Hypoxia activates the capacity of tumor-associated carbonic anhydrase IX to acidify extracellular pH (2004) FEBS Lett, 577, pp. 439-445
Ahlskog, J. K. J., Dumelin, C. E., Tr ssel, S., In vivo targeting of tumor-associated carbonic anhydrases using acetazolamide derivatives (2009) Bioorg Med Chem Lett, 19, pp. 4851-4856
Steele, R. M., Benedini, F., Biondi, S., Nitric oxide-donating carbonic anhydrase inhibitors for the treatment of open-angle glaucoma (2009) Bioorg Med Chem Lett, 19, pp. 6565-6570
G zel, O., Innocenti, A., Scozzafava, A., Carbonic anhydrase inhibitors. Phenacetyl-, pyridylacetyl-and thienylacetyl-substituted aromatic sulfonamides act as potent and selective isoform VII inhibitors (2009) Bioorg Med Chem Lett, 19, pp. 3170-3173
Jude, K. M., Banerjee, A. L., Haldar, M. K., Ultrahigh resolution crystal structures of human carbonic anhydrases i and II complexed with "two-prong" inhibitors reveal the molecular basis of high affinity (2006) J Am Chem Soc, 128, pp. 3011-3018
Kim, C. Y., Chandra, P. P., Jain, A., Christianson, D. W., Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II (2001) J Am Chem Soc, 123, pp. 9620-9627
Avvaru, B. S., Wagner, J. M., Maresca, A., Carbonic anhydrase inhibitors. The X-ray crystal structure of human isoform II in adduct with an adamantyl analogue of acetazolamide resides in a less utilized binding pocket than most hydrophobic inhibitors (2010) Bioorg Med Chem Lett, 20, pp. 4376-4381
Scolnick, L. R., Clements, A. M., Liao, J., Novel binding mode of hydroxamate inhibitors to human carbonic anhydrase II (1997) J Am Chem Soc, 119, pp. 850-851
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doi: 10. 1517/13543776. 2013. 778245
Expert Opin Drug Discov (ISSN: 1746-0441), 2013 Jul; 8(7): 793-810.
Tipo di articolo: Journal Article,
Impact factor: 3.467, Impact factor a 5 anni: 2.37
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84879407175&partnerID=40&md5=912cf792ada2b1d55289ed44b3a8ca3a
Parole chiave: Carbon Disulfide Hydrolase, Carbonic Anhydrase, Carbonyl Sulfide Hydrolase, Coumarin, Dithiocarbamate, Ester, Hydroxamate, Natural Product, Phenol, Polyamine, Sulfocoumarin, Sulfonamide, X-Ray Crystallography, Benzenesulfonohydroxamic Acid, Carbon Dioxide, Carbonate Dehydratase Iii, Carbonate Dehydratase Inhibitor, Carbonate Dehydratase Xii, Hydroxamic Acid Derivative, N Methoxybenzenesulfonamide, Unclassified Drug, Binding Site, Catalysis, Chemical Structure, Drug Design, Drug Structure, Enzyme Inhibition, Hydrophilicity, Hydrophobicity, Priority Journal, Review, X Ray Crystallography, Carbonic Anhydrase Inhibitors, Humans, Hydrophobic And Hydrophilic Interactions, Models, Molecular, Structure-Activity Relationship,
Affiliazioni:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, 80134 Naples, Italy
Università Degli Studi di Firenze, NEUROFARBA Department, Via Ugo Schiff 6, 50019 Sesto Fiorentino (Florence), Italy
Universit Degli Studi di Firenze, NEUROFARBA Department, Via Ugo Schiff 6, 50019 Sesto Fiorentino (Florence), Italy
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Supuran, C. T., Scozzafava, A., Casini, A., Carbonic anhydrase inhibitors (2003) Med Res Rev, 23, pp. 146-189
Supuran, C. T., Structure-based drug discovery of carbonic anhydrase inhibitors (2012) J Enzyme Inhib Med Chem, 27, pp. 759-772
Covarrubias, A. S., Bergfors, T., Jones, T. A., Hogbom, M., Structural mechanics of the pH-dependent activity of the beta-carbonic anhydrase from Mycobacterium tuberculosis (2006) J Biol Chem, 281, pp. 4993-4999
Domsic, J. F., Avvaru, B. S., Kim, C. U., Entrapment of carbon dioxide in the active site of carbonic anhydrase II (2008) J Biol Chem, 283, pp. 30766-30771
Maupin, C. M., Castillo, N., Taraphder, S., Chemical rescue of enzymes: Proton transfer in mutants of human carbonic anhydrase II (2011) J Am Chem Soc, 133, pp. 6223-6234
Whittington, D. A., Waheed, A., Ulmasov, B., Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells (2001) Proc Natl Acad Sci USA, 98, pp. 9545-9550
Pe a, K. L., Castel, S. E., De Araujo, C., Structural basis of the oxidative activation of the carboxysomal g-carbonic anhydrase, CcmM (2010) Proc Natl Acad Sci USA, 107, pp. 2455-2460
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Almajan, G. L., Innocenti, A., Puccetti, L., Carbonic anhydrase inhibitors. Inhibition of the cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of 1, 3, 4-thiadiazole-and 1, 2, 4-triazole-thiols (2005) Bioorg Med Chem Lett, 15, pp. 2347-2352
Nair, S. K., Ludwig, P. A., Christianson, D. W., Two-site binding of phenol in the active site of human carbonic anhydrase II: Structural implications for substrate association (1994) J Am Chem Soc, 116, pp. 3659-3660
Davis, R. A., Innocenti, A., Poulsen, S. A., Supuran, C. T., Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes i and II from a natural product-based phenolic library (2010) Bioorg Med Chem, 18, pp. 14-18
Martin, D. P., Cohen, S. M., Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors (2012) Chem Commun (Camb), 48, pp. 5259-5261
Davis, R. A., Hofmann, A., Osman, A., Natural product-based phenols as novel probes for mycobacterial and fungal carbonic anhydrases (2011) J Med Chem, 54, pp. 1682-1692
McDonald, P. C., Winum, J. Y., Supuran, C. T., Dedhar, S., Recent developments in targeting carbonic anhydrase IX for cancer therapeutics (2012) Oncotarget, 3, pp. 84-97
Davis, R. A., Vullo, D., Maresca, A., Natural product coumarins that inhibit human carbonic anhydrases (2013) Bioorg Med Chem, 21, pp. 1539-1543
Buchieri, M. V., Riafrecha, L. E., Rodr guez, O. M., Inhibition of the b-carbonic anhydrases from Mycobacterium tuberculosis with C-cinnamoyl glycosides: Identification of the first inhibitor with anti-mycobacterial activity (2013) Bioorg Med Chem Lett, 23, pp. 740-743
Kazancio lu, E. A., G ney, M., ent rk, M., Supuran, C. T., Simple methanesulfonates are hydrolyzed by the sulfatase carbonic anhydrase activity (2012) J Enzyme Inhib Med Chem, 27, pp. 880-885
Svastov, E., Hul kov, A., Rafajov, M., Hypoxia activates the capacity of tumor-associated carbonic anhydrase IX to acidify extracellular pH (2004) FEBS Lett, 577, pp. 439-445
Ahlskog, J. K. J., Dumelin, C. E., Tr ssel, S., In vivo targeting of tumor-associated carbonic anhydrases using acetazolamide derivatives (2009) Bioorg Med Chem Lett, 19, pp. 4851-4856
Steele, R. M., Benedini, F., Biondi, S., Nitric oxide-donating carbonic anhydrase inhibitors for the treatment of open-angle glaucoma (2009) Bioorg Med Chem Lett, 19, pp. 6565-6570
G zel, O., Innocenti, A., Scozzafava, A., Carbonic anhydrase inhibitors. Phenacetyl-, pyridylacetyl-and thienylacetyl-substituted aromatic sulfonamides act as potent and selective isoform VII inhibitors (2009) Bioorg Med Chem Lett, 19, pp. 3170-3173
Jude, K. M., Banerjee, A. L., Haldar, M. K., Ultrahigh resolution crystal structures of human carbonic anhydrases i and II complexed with "two-prong" inhibitors reveal the molecular basis of high affinity (2006) J Am Chem Soc, 128, pp. 3011-3018
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doi: 10. 1517/13543776. 2013. 778245
Introduction: Carbonic anhydrases (CAs, EC 4.2.1.1) exist as five genetically distinct families (α, β, γ, δ and ζ) in organisms all over the phylogenetic tree. Due to the ubiquity of such enzymes, the selective inhibition and polypharmacology of inhibitors is an important aspect of all drug design campaigns. There are several classes of CA inhibitors (CAIs): i) metal ion binders (sulfonamides and their isosteres [sulfamates/sulfamides], dithiocarbamates, mercaptans and hydroxamates); ii) compounds anchoring to the zinc-coordinated water molecule/hydroxide ion (phenols, carboxylates, polyamines, esters and sulfocoumarins) and iii) coumarins and related compounds which apparently bind even further away from the metal ion. Areas covered: The authors rationalize the drug design strategies of inhibitors belonging to the first two classes, based on recent X-ray crystallographic data. More precisely, this is achieved by analyzing how the hydrophobic and hydrophilic halves of the enzyme active site interact with inhibitors. This task has been eased by the recent report of β-CA-like enzymes possessing carbon disulfide and carbonyl sulfide hydrolase activities, respectively, allowing the authors to propose a general approach of structure-based drug design of CAIs. Expert opinion: Although amazing progress has been made in the structure-based drug design of CAIs, this field is still in progress, with many constantly emerging new findings. Indeed, several new such enzymes were discovered and characterized recently and novel chemotypes were explored for finding compounds with a better inhibition profile. It is anticipated that this will continue to be one of the main frontiers in the search of pharmacologically relevant enzyme inhibitors. © 2013 Informa UK, Ltd.
| ▼ CA IX as target for the development of new anti-tumour drugs |
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| Out of the active site binding pocket for carbonic anhydrase inhibitors (accesso riservato) (173 visite) |
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Del Prete S, De Luca V, De Simone G, Supuran CT, Capasso C
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Langella E, D'Ambrosio K, D'Ascenzio M, Carradori S, Monti SM, Supuran CT, De Simone G
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De Simone G, Di Fiore A, Capasso C, Supuran CT
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Alterio V, Langella E, De Simone G, Monti SM
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Monti SM, Supuran CT, De Simone G
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* Human Carbonic Anhydrases: Catalytic Properties, Structural Features, and Tissue Distribution (131 visite)
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Ceruso M, Carta F, Osman SM, Alothman Z, Monti SM, Supuran CT
* Inhibition studies of bacterial, fungal and protozoan β-class carbonic anhydrases with Schiff bases incorporating sulfonamide moieties (183 visite)
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Iqbal J, Al-rashida M, Durdagi S, Alterio V, Di Fiore A
* Recent developments of carbonic anhydrase inhibitors as potential drugs (199 visite)
Biomed Res Int (ISSN: 2314-6133, 2314-6141), 2015; 2015: 174178-174178.
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Di Fiore A, Alterio V, Monti SM, De Simone G, D’Ambrosio K
* Thermostable carbonic anhydrases in biotechnological applications (196 visite)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(7): 15456-15480.
Impact Factor: 3.257
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Dathan NA, Alterio V, Troiano E, Vullo D, Ludwig M, De Simone G, Supuran CT, Monti SM
* Biochemical Characterization Of The Chloroplastic β-Carbonic Anhydrase From Flaveria Bidentis (l. ) "kuntze" (192 visite)
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Impact Factor: 2.332
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De Simone G, Pizika G, Monti SM, Di Fiore A, Ivanova J, Vozny I, Trapencieris P, Zalubovskis R, Supuran CT, Alterio V
* Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors (202 visite)
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Impact Factor: 1.579
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* The Structural Comparison Between Membrane-Associated Human Carbonic Anhydrases Provides Insights Into Drug Design Of Selective Inhibitors (175 visite)
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Impact Factor: 2.385
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Alterio V, Monti SM, De Simone G
* Thermal-stable carbonic anhydrases: a structural overview (196 visite)
Subcell Biochem (ISSN: 0306-0225), 2014; 75: 387-404.
Impact Factor: 33.116
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* Hypoxia-targeting carbonic anhydrase IX inhibitors by a new series of nitroimidazole-sulfonamides/sulfamides/sulfamates (266 visite)
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Impact Factor: 5.48
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Monti SM, Supuran CT, De Simone G
* Anticancer carbonic anhydrase inhibitors: A patent review (2008-2013) (211 visite)
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Impact Factor: 3.441
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* X-ray structure of the first 'extremo-alpha-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1 (169 visite)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Jun; 69(6): 1150-1159.
Impact Factor: 7.232
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* Kinetic And Anion Inhibition Studies Of A Beta-Carbonic Anhydrase (fbica 1) From The C-4 Plant Flaveria Bidentis (215 visite)
Bioorg Med Chem Lett (ISSN: 0960-894x), 2013 Mar 15; 23(6): 1626-1630.
Impact Factor: 2.331
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Buanne P, Renzone G, Monteleone F, Vitale M, Monti SM, Sandomenico A, Garbi C, Montanaro D, Accardo M, Troncone G, Zatovicova M, Csaderova L, Supuran CT, Pastorekova S, Scaloni A, De Simone G, Zambrano N
* Characterization of carbonic anhydrase ix interactome reveals proteins assisting its nuclear localization in hypoxic cells (187 visite)
J Proteome Res (ISSN: 1535-3893), 2013 Jan; 12(1): 282-292.
Impact Factor: 5.001
Dettagli Esporta in BibTeX Esporta in EndNote
Del Giudice R, Monti DM, Truppo E, Arciello A, Supuran CT, De Simone G, Monti SM
* Human Carbonic Anhydrase Vii Protects Cells From Oxidative Damage (159 visite)
Biol Chem Biological Chemistry (ISSN: 1431-6730, 1431-1673, 1437-4315), 2013; 394(10): 1343-1348.
Impact Factor: 2.689
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Di Fiore A, D'Ambrosio K, Supuran CT, De Simone G
* Multiple binding modes of inhibitors to carbonic anhydrases: How to design specific drugs targeting 15 different isoforms? (186 visite)
Chem Rev (ISSN: 0009-2665), 2012 Sep; 112(8): 4421-4468.
Impact Factor: 41.298
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Supuran CT
* (In)organic anions as carbonic anhydrase inhibitors (195 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2012 Jun; 111: 117-129.
Impact Factor: 3.197
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Langella E, Viparelli F, Vullo D, Ascione G, Dathan NA, Morel FM, Supuran CT, De Simone G, Monti SM
* Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii (202 visite)
Biochimie (ISSN: 0300-9084, 1638-6183, 1638-6183electronic), 2012 May; 94(5): 1232-1241.
Impact Factor: 3.142
Dettagli Esporta in BibTeX Esporta in EndNote
Truppo E, Supuran CT, Sandomenico A, Vullo D, Innocenti A, Di Fiore A, Alterio V, De Simone G, Monti SM
* Carbonic anhydrase VII is S-glutathionylated without loss of catalytic activity and affinity for sulfonamide inhibitors (189 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2012 Feb 15; 22(4): 1560-1564.
Impact Factor: 2.338
Dettagli Esporta in BibTeX Esporta in EndNote
Monti SM, Supuran CT, De Simone G
* Carbonic anhydrase IX as a target for designing novel anticancer drugs (235 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2012 Feb; 19(6): 821-830.
Impact Factor: 4.07
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G
* Editorial: Zinc Metallo-Enzymes As Target For Drug Design (165 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2012 Feb; 19(6): 820-1012.
Impact Factor: 4.07
Dettagli Esporta in BibTeX Esporta in EndNote
Monti SM, Maresca A, Viparelli F, Carta F, De Simone G, Muehlschlegel FA, Scozzafava A, Supuran CT
* Dithiocarbamates are strong inhibitors of the beta-class fungal carbonic anhydrases from Cryptococcus neoformans, Candida albicans and Candida glabrata (177 visite)
Bioorg Med Chem Lett (ISSN: 0960-894x), 2012 Jan 15; 22(2): 859-862.
Impact Factor: 2.338
Dettagli Esporta in BibTeX Esporta in EndNote
D'Ambrosio K, Smaine F-Z, Carta F, De Simone G, Winum J-Y, Supuran CT
* Development of potent carbonic anhydrase inhibitors incorporating both sulfonamide and sulfamide groups (247 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2012; 55(15): 6776-6783.
Impact Factor: 5.614
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Maresca A, Supuran CT, De Simone G
* Hydroxamate represents a versatile zinc binding group for the development of new carbonic anhydrase inhibitors (145 visite)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2012; 48(70): 8838-8840.
Impact Factor: 6.378
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Maresca A, Alterio V, Supuran CT, De Simone G
* Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II (154 visite)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2011; 47(42): 11636-11638.
Impact Factor: 6.169
Dettagli Esporta in BibTeX Esporta in EndNote
Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (127 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
Dettagli Esporta in BibTeX Esporta in EndNote
Viparelli F, Monti SM, De Simone G, Innocenti A, Scozzafava A, Xu Y, Morel FMM, Supuran CT
* Inhibition Of The R1 Fragment Of The Cadmium-Containing Zeta-Class Carbonic Anhydrase From The Diatom Thalassiosira Weissflogii With Anions (167 visite)
Bioorganic & Medicinal Chemistry Letters (ISSN: 0960-894x), 2010 Sep 15; 20(16): 4745-4748.
Impact Factor: 2.661
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Monti SM, Truppo E, Pedone C, Supuran CT, De Simone G
* The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: The carbonic anhydrase I-topiramate complex (160 visite)
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2010 Sep 7; 8(15): 3528-3533.
Impact Factor: 3.451
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Truppo E, Supuran CT, Alterio V, Dathan N, Bootorabi F, Parkkila S, Monti SM, De Simone G
* Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide (133 visite)
Bioorg Med Chem Lett (ISSN: 0960-894x), 2010 Sep 1; 20(17): 5023-5026.
Impact Factor: 2.661
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Monti SM, Innocenti A, Winum J-Y, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: Crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV (137 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2010 Jun 15; 20(12): 3601-3605.
Impact Factor: 2.661
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Supuran CT
* Carbonic anhydrase IX: Biochemical and crystallographic characterization of a novel antitumor target (195 visite)
Bba-Gen Subjects (ISSN: 1570-9639, 0006-3002, 0925-4439), 2010 Feb; 1804(2): 404-409.
Impact Factor: 2.773
Dettagli Esporta in BibTeX Esporta in EndNote
Guler OO, De Simone G, Supuran CT
* Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII (256 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2010; 17(15): 1516-1526.
Impact Factor: 4.63
Dettagli Esporta in BibTeX Esporta in EndNote
Supuran CT, Di Fiore A, Alterio V, Monti SM, De Simone G
* Recent advances in structural studies of the carbonic anhydrase family: The crystal structure of human CA IX and CA XIII (175 visite)
Curr Pharm Des Current Pharmaceutical Design (ISSN: 1381-6128, 1873-4286), 2010; 16(29): 3246-3254.
Impact Factor: 4.774
Dettagli Esporta in BibTeX Esporta in EndNote
Innocenti A, Pastorekova S, Pastorek J, Scozzafava A, De Simone G, Supuran CT
* The proteoglycan region of the tumor-associated carbonic anhydrase isoform IX acts as anintrinsic buffer optimizing CO2 hydration at acidic pH values characteristic of solid tumors (112 visite)
Bioorganic & Medicinal Chemistry Letters (ISSN: 0960-894x), 2009 Oct 15; 19(20): 5825-5828.
Impact Factor: 2.65
Dettagli Esporta in BibTeX Esporta in EndNote
Vitale RM, Alterio V, Innocenti A, Winum JY, Monti SM, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis- sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors (213 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2009 Oct 8; 52(19): 5990-5998.
Impact Factor: 4.802
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Hilvo M, Di Fiore A, Supuran CT, Pan P, Parkkila S, Scaloni A, Pastorek J, Pastorekova S, Pedone C, Scozzafava A, Monti SM, De Simone G
* Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX (267 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2009 Sep 22; 106(38): 16233-16238.
Impact Factor: 9.432
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Scozzafava A, Supuran CT
* Which Carbonic Anhydrases are Targeted by the Antiepileptic Sulfonamides and Sulfamates? (146 visite)
Chem Biol Drug Des Chemical Biology And Drug Design (ISSN: 1747-0277, 1747-0285), 2009 Sep; 74(3): 317-321.
Impact Factor: 2.473
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Musumeci D, Castiglione M, Bucci EM, Pedone C, Benedetti E
* Solid Phase Synthesis And Rna-Binding Studies Of A Serum-Resistant Nucleo-Epsilon-Peptide (187 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 155-160.
Impact Factor: 1.807
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Monti SM, Hilvo M, Parkkila S, Romano V, Scaloni A, Pedone C, Scozzafava A, Supuran CT, De Simone G
* Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide (204 visite)
Proteins (ISSN: 1097-0134, 0887-3585, 1097-0134electronic), 2009 Jan; 74(1): 164-175.
Impact Factor: 3.085
Dettagli Esporta in BibTeX Esporta in EndNote
Hilvo M, De Simone G, Supuran CT, Parkkila S
* Advances in the Inhibitory and Structural Investigations on Carbonic Anhydrase Isozymes XIII and XV (143 visite)
Drug Des Of Zinc Enzyme Inhibitors (ISSN: 9780-4702, 9780-470275009), 2009; N/D: 273-283.
Impact Factor: 1.156
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Supuran CT
* Drug Design of Antiobesity Carbonic Anhydrase Inhibitors (161 visite)
Drug Des Of Zinc Enzyme Inhibitors (ISSN: 9780-4702, 9780-470275009), 2009; 66(DECEMBERSPEC.I): 241-254.
Impact Factor: 1.156
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Di Fiore A, D'Ambrosio K, Supuran CT, De Simone G
* X-Ray Crystallography of Carbonic Anhydrase Inhibitors and Its Importance in Drug Design (160 visite)
Drug Des Of Zinc Enzyme Inhibitors (ISSN: 9780-4702, 9780-470275009), 2009; N/D: 73-138.
Impact Factor: 1.156
Dettagli Esporta in BibTeX Esporta in EndNote
Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
* Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes (229 visite)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.
Impact Factor: 5.52
Dettagli Esporta in BibTeX Esporta in EndNote
Woo LWL, Fischer DS, Sharland CM, Trusselle M, Foster PA, Chander SK, Di Fiore A, Supuran CT, De Simone G, Purohit A, Reed MJ, Potter BVL
* Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography (206 visite)
Mol Cancer Ther (ISSN: 1535-7163, 1538-8514electronic), 2008 Sep; 7(8): 2435-2444.
Impact Factor: 5.003
Dettagli Esporta in BibTeX Esporta in EndNote
D'Ambrosio K, Vitale R, Dogne J, Masereel B, Innocenti A, Scozzafava A, De Simone G, Supuran CT
* Ccarbonic Anhydrase Inhibitors: Bioreductive Nitro-Containing Sulfonamides With Selectivity For Targeting The Tumor Associated Isoforms Ix And Xii (197 visite)
J Med Chem (ISSN: 1520-4804, 0022-2623, 0022-2623print), 2008 Jun 12; 51(11): 3230-3237.
Impact Factor: 4.898
Dettagli Esporta in BibTeX Esporta in EndNote
Supuran CT, Di Fiore A, De Simone G
* Carbonic anhydrase inhibitors as emerging drugs for the treatment of obesity (166 visite)
Expert Opin Emerg Drugsexpert Opinion On Emerging Drugs (ISSN: 1472-8214), 2008 Jun; 13(2): 383-392.
Impact Factor: 3.08
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Pedone C, Antel J, Waldeck H, Witte A, Wurl M, Scozzafava A, Supuran CT, De Simone G
* Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors (191 visite)
Bioorg Med Chem Lett (ISSN: 1464-3405, 0960-894x, 1464-3405electronic), 2008 Apr 15; 18(8): 2669-2674.
Impact Factor: 2.531
Dettagli Esporta in BibTeX Esporta in EndNote
Innocenti A, Scozzafava A, Parkkila S, Puccetti L, De Simone G, Supuran CT
* Investigations of the esterase, phosphatase, and sulfatase activities of the cytosolic mammalian carbonic anhydrase isoforms I, II, and XIII with 4-nitrophenyl esters as substrates (169 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2008 Apr 1; 18(7): 2267-2271.
Impact Factor: 2.531
Dettagli Esporta in BibTeX Esporta in EndNote
Leese MP, Jourdan FL, Gaukroger K, Mahon MF, Newman SP, Foster PA, Stengel C, Regis-Lydi S, Ferrandis E, Di Fiore A, De Simone G, Supuran CT, Purohit A, Reed MJ, Potter BVL
* Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents (211 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2008 Mar 13; 51(5): 1295-1308.
Impact Factor: 4.898
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Di Fiore A, Supuran CT
* Are carbonic anhydrase inhibitors suitable for obtaining antiobesity drugs? (158 visite)
Curr Pharm Des Current Pharmaceutical Design (ISSN: 1381-6128, 1873-4286), 2008 Mar; 14(7): 655-660.
Impact Factor: 4.399
Dettagli Esporta in BibTeX Esporta in EndNote
D'Ambrosio K, Masereel B, Thiry A, Scozzafava A, Supuran CT, De Simone G
* Carbonic anhydrase inhibitors: Binding of indanesulfonamides to the human isoform II (201 visite)
Chemmedchem (ISSN: 1860-7179, 1860-7187, 1860-7187electronic), 2008 Mar; 3(3): 473-477.
Impact Factor: 3.15
Dettagli Esporta in BibTeX Esporta in EndNote
Supuran CT, De Simone G
Carbonic anhydrases--an overview (169 visite)
Curr Pharm Des, 2008; 14(7): 603-614.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Hilvo M, Innocenti A, Monti SM, De Simone G, Supuran CT, Parkkila S
* Recent advances in research on the most novel carbonic anhydrases, CA XIII and XV (168 visite)
Curr Pharm Des Current Pharmaceutical Design (ISSN: 1381-6128, 1873-4286), 2008; 14(7): 672-678.
Impact Factor: 4.399
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (171 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, De Simone G, Monti SM, Scozzafava A, Supuran CT
* Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1, 3-disulfonamides-Solution and crystallographic studies (168 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2007 Sep 1; 17(15): 4201-4207.
Impact Factor: 2.604
Dettagli Esporta in BibTeX Esporta in EndNote
Vitale RM, Pedone C, Amodeo P, Antel J, Wurl M, Scozzafava A, Supuran CT, De Simone G
* Molecular modeling study for the binding of zonisamide and topiramate to the human mitochondrial carbonic anhydrase isoform VA (161 visite)
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 1464-3391electronic), 2007 Jun 15; 15(12): 4152-4158.
Impact Factor: 2.662
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (138 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Scozzafava A, Winum JY, Montero JL, Pedone C, Supuran CT, De Simone G
* Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties (191 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2007 Mar 15; 17(6): 1726-1731.
Impact Factor: 2.604
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (134 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Galdiero S, Galdiero M, Pedone C
* Beta-Barrel Membrane Bacterial Proteins: Structure, Function, Assembly And Interaction With Lipids (144 visite)
Curr Protein Pept Sci (ISSN: 1389-2037), 2007 Feb; 8(1): 63-82.
Impact Factor: 3.259
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (165 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Supuran CT
* Antiobesity carbonic anhydrase inhibitors (220 visite)
Curr Top Med Chem (ISSN: 1568-0266, 1568-0266linking, 1873-4294electronic), 2007; 7(9): 879-884.
Impact Factor: 4.325
Dettagli Esporta in BibTeX Esporta in EndNote
Leese MP, Leblond B, Smith A, Newman SP, Di Fiore A, De Simone G, Supuran CT, Purohit A, Reed MJ, Potter BVL
* 2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity (427 visite)
J Med Chem (ISSN: 0022-2623print, 0022-2623linking, 1520-4804), 2006 Dec 28; 49(26): 7683-7696.
Impact Factor: 5.115
Dettagli Esporta in BibTeX Esporta in EndNote
Menchise V, De Simone G, Di Fiore A, Scozzafava A, Supuran CT
* Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1, 3, 4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)1, 3, 4-thiadiazole-2-sulfon amide to human isoform II (147 visite)
Bioorganic & Medicinal Chemistry Letters (ISSN: 0960-894x), 2006 Dec 15; 16(24): 6204-6208.
Impact Factor: 2.538
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Moccia M, Sapio R, Valente M, Bucci EM, Castiglione M, Pedone C, Perretta G, Benedetti E, Musumeci D
* Synthesis, Characterization And Hybridization Studies Of New Nucleo-Gamma-Peptides Based On Diaminobutyric Acid (219 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 829-835.
Impact Factor: 1.801
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (153 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Vitale RM, Di Fiore A, Pedone C, Scozzafava A, Montero JL, Winum JY, Supuran CT
* Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX (186 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2006 Sep 7; 49(18): 5544-5551.
Impact Factor: 5.115
Dettagli Esporta in BibTeX Esporta in EndNote
Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (172 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, Pedone C, D'Ambrosio K, Scozzafava A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II 'selective' inhibitor celecoxib (164 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2006 Jan 15; 16(2): 437-442.
Impact Factor: 2.538
Dettagli Esporta in BibTeX Esporta in EndNote
Menchise V, De Simone G, Alterio V, Di Fiore A, Pedone C, Scozzafava A, Supuran CT
* Carbonic anhydrase inhibitors: Stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II (208 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2005 Sep 8; 48(18): 5721-5727.
Impact Factor: 4.926
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Di Fiore A, Menchise V, Pedone C, Antel J, Casini A, Scozzafava A, Wurl M, Supuran CT
* Carbonic anhydrase inhibitors. Zonisamide is an effective inhibitor of the cytosolic isozyme II and mitochondrial isozyme V: solution and X-ray crystallographic studies (146 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2005 May 2; 15(9): 2315-2320.
Impact Factor: 2.478
Dettagli Esporta in BibTeX Esporta in EndNote
Di Fiore A, De Simone G, Menchise V, Pedone C, Casini A, Scozzafava A, Supuran CT
* Carbonic anhydrase inhibitors: X-ray crystal structure of a benzenesulfonamide strong CA II and CA IX inhibitor bearing a pentafluorophenylaminothioureido tail in complex with isozyme II (213 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2005 Apr 1; 15(7): 1937-1942.
Impact Factor: 2.478
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Fonti R, Latella G, Caprilli R, Frieri G, Marcheggiano A, Sambuy Y
Carbonic anhydrase I reduction in colonic mucosa of patients with active ulcerative colitis (115 visite)
Digestive Diseases And Sciences (ISSN: 0163-2116), 1998; 43(9): 2086-2092.
Impact Factor: 1.972
Dettagli Esporta in BibTeX Esporta in EndNote
114 Records (109 escludendo Abstract e Conferenze).
Impact factor totale: 496.057 (478.644 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 473.53 (455.755 escludendo Abstract e Conferenze).
Impact factor totale: 496.057 (478.644 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 473.53 (455.755 escludendo Abstract e Conferenze).
Esporta in BibTeX Esporta in EndNote
Ultima modifica di Giuseppina De Simone in data Monday 06 July 2015, 15:10:59
219 visite. Ultima visita in data Sunday 26 January 2020, 14:20:54
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