De Simone G - Search Results

1

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.

De Simone G, Langella E, Esposito D, Supuran CT, Monti SM, Winum JY, Alterio V. De Simone G, et al. J Enzyme Inhib Med Chem. 2017 Dec;32(1):1002-1011. doi: 10.1080/14756366.2017.1349764. J Enzyme Inhib Med Chem. 2017. PMID: 28738704 Free PMC article.

2

Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies.

De Simone G, Menchise V, Omaggio S, Pedone C, Scozzafava A, Supuran CT. De Simone G, et al. Biochemistry. 2003 Aug 5;42(30):9013-21. doi: 10.1021/bi020512l. Biochemistry. 2003. PMID: 12885234

3

The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family.

De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C. De Simone G, et al. J Mol Biol. 2004 Oct 8;343(1):137-46. doi: 10.1016/j.jmb.2004.08.014. J Mol Biol. 2004. PMID: 15381425

4

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.

Di Fiore A, De Simone G, Menchise V, Pedone C, Casini A, Scozzafava A, Supuran CT. Di Fiore A, et al. Among authors: de simone g. Bioorg Med Chem Lett. 2005 Apr 1;15(7):1937-42. doi: 10.1016/j.bmcl.2005.01.086. Bioorg Med Chem Lett. 2005. PMID: 15780637

5

Carbonic anhydrase inhibitors. Zonisamide is an effective inhibitor of the cytosolic isozyme II and mitochondrial isozyme V: solution and X-ray crystallographic studies.

De Simone G, Di Fiore A, Menchise V, Pedone C, Antel J, Casini A, Scozzafava A, Wurl M, Supuran CT. De Simone G, et al. Bioorg Med Chem Lett. 2005 May 2;15(9):2315-20. doi: 10.1016/j.bmcl.2005.03.032. Bioorg Med Chem Lett. 2005. PMID: 15837316

6

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.

Menchise V, De Simone G, Alterio V, Di Fiore A, Pedone C, Scozzafava A, Supuran CT. Menchise V, et al. Among authors: de simone g. J Med Chem. 2005 Sep 8;48(18):5721-7. doi: 10.1021/jm050333c. J Med Chem. 2005. PMID: 16134940

7

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.

Di Fiore A, Pedone C, D'Ambrosio K, Scozzafava A, De Simone G, Supuran CT. Di Fiore A, et al. Among authors: de simone g. Bioorg Med Chem Lett. 2006 Jan 15;16(2):437-42. doi: 10.1016/j.bmcl.2005.09.040. Epub 2005 Nov 14. Bioorg Med Chem Lett. 2006. PMID: 16290146

8

Metal ion substitution in the catalytic site greatly affects the binding of sulfhydryl-containing compounds to leucyl aminopeptidase.

Cappiello M, Alterio V, Amodeo P, Del Corso A, Scaloni A, Pedone C, Moschini R, De Donatis GM, De Simone G, Mura U. Cappiello M, et al. Among authors: de donatis gm, de simone g. Biochemistry. 2006 Mar 14;45(10):3226-34. doi: 10.1021/bi052069v. Biochemistry. 2006. PMID: 16519517

9

Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX.

Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT. Alterio V, et al. Among authors: de simone g. J Am Chem Soc. 2006 Jun 28;128(25):8329-35. doi: 10.1021/ja061574s. J Am Chem Soc. 2006. PMID: 16787097

10

A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: structure, function and electrostatics.

D'Ambrosio K, Pedone E, Langella E, De Simone G, Rossi M, Pedone C, Bartolucci S. D'Ambrosio K, et al. Among authors: de simone g. J Mol Biol. 2006 Sep 29;362(4):743-52. doi: 10.1016/j.jmb.2006.07.038. Epub 2006 Jul 28. J Mol Biol. 2006. PMID: 16934838

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