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Acquisition of a single-crystal X-ray diffractometer for the structural analysis of small molecules and proteins

Grant number: 09/54011-8
Support type:Multi-user Equipment Program
Duration: September 01, 2010 - January 31, 2014
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal researcher:Victor Marcelo Deflon
Grantee:Victor Marcelo Deflon
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
As informações de acesso ao Equipamento Multiusuário são de responsabilidade do Pesquisador responsável
EMU web page: Página do Equipamento Multiusuário não informada
Type of equipment: Tipo de Equipamento Multiusuário não informado
Manufacturer: Fabricante não informado
Model: Modelo não informado

Abstract

We propose the creation of the appropriate infrastructure, at the USP São Carlos Institute of Chemistry, for the use of single-crystal X-ray crystallography, applied to small molecules as well as to proteins. To that end, we are requesting the acquisition of a single-crystal X-ray diffractometer with high-intensity copper and molybdenum X-ray tubes. There are currently no such diffractometers anywhere in Brazil. The equipment requested will be allocated in the Chemical Analysis Center of the USP São Carlos Institute of Chemistry and will be made available to the researchers in the region and in the State of São Paulo as a whole. This diffractometer is capable of providing structural data at the atomic level with great precision, allowing its use in the structural analysis of solid crystalline compounds of greater complexity, from organic molecules and coordination compounds with small molecules to macromolecules of various sizes, as well as biomolecules or proteins. Therefore, the equipment provides structural data that can be used as references, such as the distances/angles of bonds, molecular geometry, and spatial conformation, as well as intra-, inter-, and supra-molecular interactions, with precision. The acquisition of such data will promote significant advances in all fields of research that involve structural studies, including organic/inorganic synthetic chemistry, medicinal/pharmacological chemistry, organic/inorganic biochemistry, and protein chemistry/ biochemistry, as well as catalysis and biocatalysis. (AU)

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Scientific publications (25)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BORGES, ALICE P.; GASPARI, ANA P. S.; OLIVEIRA, CAROLINA G.; DE SOUSA, SINVAL F.; DA SILVA, ROBERTO S.; DEFLON, VICTOR M.; MACHADO, ANTONIO E. H.; PATROCINIO, ANTONIO O. T.; MAIA, PEDRO I. S.. Photophysical and DFT Studies of Cationic Ag(I) Complexes with Thiosemicarbazides Derived from p-Toluenesulfohydrazide. CHEMISTRYSELECT, v. 3, n. 7, p. 2108-2114, . (09/54011-8)
MAIA, P. I. DA S.; CARNEIRO, Z. A.; LOPES, C. D.; OLIVEIRA, C. G.; SILVA, J. S.; DE ALBUQUERQUE, S.; HAGENBACH, A.; GUST, R.; DEFLON, V. M.; ABRAM, U.. Organometallic gold(III) complexes with hybrid SNS-donating thiosemicarbazone ligands: cytotoxicity and anti-Trypanosoma cruzi activity. DALTON TRANSACTIONS, v. 46, n. 8, p. 2559-2571, . (09/54011-8, 11/16380-1)
GONCALVES, ANA C. R.; CARNEIRO, ZUMIRA A.; OLIVEIRA, CAROLINA G.; DANUELLO, AMANDA; GUERRA, WENDELL; OLIVEIRA, RONALDO J.; FERREIRA, FRANCIS B.; VELOSO-SILVA, LAUDIMIR L. W.; BATISTA, FERNANDA A. H.; BORGES, JULIO C.; et al. Pt-II, Pd-II and Au-III complexes with a thiosemicarbazone derived from diacethylmonooxime: Structural analysis, trypanocidal activity, cytotoxicity and first insight into the antiparasitic mechanism of action. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 141, p. 615-631, . (09/54011-8)
DE MOURA, THALES R.; CAVALCANTI, SAHRA L.; DE GODOY, PAULO R. D. V.; SAKAMOTO-HOJO, ELZA T.; ROCHA, FILLIPE V.; DE ALMEIDA, EDUARDO T.; DEFLON, VICTOR M.; MAURO, ANTONIO E.; NETTO, ADELINO V. G.. Synthesis, characterization and antitumor activity of palladium(II) complexes of imidazolidine-2-thione. TRANSITION METAL CHEMISTRY, v. 42, n. 6, p. 565-574, . (09/54011-8, 16/17711-5, 12/15486-3)
RETTONDIN, ANDRESSA R.; CARNEIRO, ZUMIRA A.; GONCALVES, ANA C. R.; FERREIRA, VANESSA F.; OLIVEIRA, CAROLINA G.; LIMA, ANGELICA N.; OLIVEIRA, RONALDO J.; DE ALBUQUERQUE, SERGIO; DEFLON, VICTOR M.; MAIA, PEDRO I. S.. Gold(III) complexes with ONS-Tridentate thiosemicarbazones: Toward selective trypanocidal drugs. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 120, p. 217-226, . (09/54011-8)
PAGOTO, THALITA M. P.; SOBRINHO, LARISSA L. G.; GRAMINHA, ANGELICA E.; GUEDES, ADRIANA P. M.; CARROCCIA, MURILO C.; DE OLIVEIRA, POLLYANNA F.; SILVEIRA-LACERDA, ELISANGELA P.; DEFLON, VICTOR M.; TAVARES, DENISE C.; PIVATTO, MARCOS; et al. A ruthenium(II) complex with the propionate ion: Synthesis, characterization and cytotoxic activity. COMPTES RENDUS CHIMIE, v. 18, n. 12, p. 1313-1319, . (09/54011-8)
PESCI, RAFAELA B. P.; DE SOUZA, ELISEU J.; NIQUET, ELKE; NASCIMENTO, OTACIRO R.; VIANA, ROMMEL B.; DEFLON, VICTOR M.. Supramolecular structures in oxovanadium(IV) compounds with pyrid-2-one and pyrid-4-one ligands. Journal of Molecular Structure, v. 1194, p. 104-111, . (12/19175-2, 09/54011-8)
FERNANDES, LAISA DE P.; SILVA, JULIA M. B.; MARTINS, DANIEL O. S.; SANTIAGO, MARIANA B.; MARTINS, CARLOS H. G.; JARDIM, ANA C. G.; OLIVEIRA, GUEDMILLER S.; PIVATTO, MARCOS; SOUZA, RAFAEL A. C.; FRANCA, EDUARDO DE F.; et al. Fragmentation Study, Dual Anti-Bactericidal and Anti-Viral Effects and Molecular Docking of Cobalt(III) Complexes. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 21, n. 21, . (09/54011-8, 13/14957-5, 11/16380-1)
LIMA, JACKELINNE C.; NASCIMENTO, REBECCA D.; VILARINHO, LUANA M.; BORGES, ALICE P.; SILVA, LEONARDO H. F.; SOUZA, JHONATHAN R.; DINELLI, LUIS R.; DEFLON, VICTOR M.; DA HORA MACHADO, ANTONIO E.; BOGADO, ANDRE L.; et al. Group 10 metal complexes with a tetradentate thiosemicarbazonate ligand: Synthesis, crystal structures and computational insights into the catalysis for C-C coupling via Mizoroki-Heck reaction. Journal of Molecular Structure, v. 1199, . (09/54011-8)
GONCALVES, ANA C. R.; RETTONDIN, ANDRESSA R.; OLIVEIRA, CAROLINA G.; PATROCINIO, ANTONIO O. T.; MACHADO, ANTONIO E. H.; DEFLON, VICTOR M.; ABRAM, ULRICH; MAIA, PEDRO I. S.. Intramolecular C(sp(2))-C (sp(2)) bond formation between phenanthroline and beta-diketone thiosemicarbazones in Pt-II complexes: crystal structures and computational studies. DALTON TRANSACTIONS, v. 49, n. 28, p. 9564-9567, . (09/54011-8)
OLIVEIRA, CAROLINA G.; ROMERO-CANELON, ISOLDA; COVERDALE, JAMES P. C.; MAIA, PEDRO IVO S.; CLARKSON, GUY J.; DEFLON, VICTOR M.; SADLER, PETER J.. Novel tetranuclear Pd-II and Pt-II anticancer complexes derived from pyrene thiosemicarbazones. DALTON TRANSACTIONS, v. 49, n. 28, p. 9595-9604, . (09/54011-8)
FAVARIN, V, LIS R.; LARANJEIRA, G. B.; TEIXEIRA, CRISTIANE F. A.; SILVA, HEVELINE; MICHELETTI, A. C.; PIZZUTI, LUCAS; MACHULEK JUNIOR, AMILCAR; CAIRES, ANDERSON R. L.; DEFLON, VICTOR M.; PESCI, RAFAELA B. P.; et al. Harvesting greenish blue luminescence in gold(i) complexes and their application as promising bioactive molecules and cellular bioimaging agents. NEW JOURNAL OF CHEMISTRY, v. 44, n. 17, p. 6862-6871, . (09/54011-8)
PERECIM, GIVAGO P.; DEFLON, VICTOR M.; MARTINS, GABRIEL R.; PINTO, LEANDRO M. C.; CASAGRANDE, GLEISON A.; OLIVEIRA-SILVA, DIOGO; RAMINELLI, CRISTIANO. Stereoselective total synthesis of (S)- and (R)-nuciferine using benzyne chemistry. Tetrahedron, v. 76, n. 38, . (09/54011-8, 17/21990-0)
BORGES, ALICE P.; POSSATO, BRUNA; HAGENBACH, ADELHEID; MACHADO, ANTONIO E. H.; DEFLON, VICTOR M.; ABRAM, ULRICH; MAIA, PEDRO I. S.. Re(V) complexes containing the phenylimido (NPh2-) core and SNS-thiosemicarbazide ligands. Inorganica Chimica Acta, v. 516, . (09/54011-8, 19/19835-1)
BAROLLI, JOAO P.; MAIA, PEDRO I. S.; COLINA-VEGAS, LEGNA; MOREIRA, JANE; PLUTIN, ANA M.; MOCELO, RAUL; DEFLON, VICTOR M.; COMINETTI, MARCIA R.; CAMARGO-MATHIAS, MARIA I.; BATISTA, ALZIR A.. Heteroleptic tris-chelate ruthenium(II) complexes of N,N-disubstituted-N `-acylthioureas: Synthesis, structural studies, cytotoxic activity and confocal microscopy studies. Polyhedron, v. 126, p. 33-41, . (09/54011-8, 11/21033-9, 11/16380-1, 13/21611-8)
OLIVEIRA, CAROLINA G.; MAIA, PEDRO IVO DA S.; SOUZA, PAULA C.; PAVAN, FERNANDO R.; LEITE, CLARICE Q. F.; VIANA, ROMMEL B.; BATISTA, ALZIR A.; NASCIMENTO, OTACIRO R.; DEFLON, VICTOR M.. Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents. Journal of Inorganic Biochemistry, v. 132, n. SI, p. 21-29, . (09/54011-8, 11/16380-1, 11/11593-7)
DE MOURA, THALES REGGIANI; ZANETTI, RENAN DIEGO; SILVA, DEBORA EDUARDA SOARES; DE FARIAS, RENAN LIRA; MAURO, ANTONIO EDUARDO; PEREIRA, JOSE CLAYSTON MELO; DE SOUZA, ALINE APARECIDA; DA SILVA SIQUEIRA, FABIO; DE SOUZA JUDICE, WAGNER ALVES; LIMA, MAURO ALMEIDA; et al. Palladium(ii) complexes bearing 1-iminothiolate-3,5-dimethylpyrazoles: synthesis, cytotoxicity, DNA binding and enzymatic inhibition studies. NEW JOURNAL OF CHEMISTRY, v. 44, n. 45, p. 19891-19901, . (15/12098-0, 16/25112-4, 14/02205-1, 09/54011-8, 19/11242-1, 16/17711-5)
FERNANDES, ANDRE G. DE A.; VIANA, ROMMEL B.; MORENO-FUQUEN, RODOLFO; GATTO, CLAUDIA C.; LANG, ERNESTO S.; MODOLO, MARCEL Z.; SILVA, AMANDHA K.; LEMOS, SEBASTIAO S.; HAGENBACH, ADELHEID; ABRAM, ULRICH; et al. xorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyse. Journal of Molecular Structure, v. 1250, n. 3, . (12/19175-2, 13/14957-5, 09/54011-8)
DA CUNHA, GISLAINE A.; DE SOUZA, RONAN F. F.; DE FARIAS, RENAN L.; MOREIRA, MARIETE B.; SILVA, DEBORA E. S.; ZANETTI, RENAN D.; GARCIA, DANIEL M.; SPINDOLA, DANIEL G.; MICHELIN, LUIS F. G.; BINCOLETTO, CLAUDIA; et al. Cyclopalladated compounds containing 2,6-lutidine: Synthesis, spectral and biological studies. Journal of Inorganic Biochemistry, v. 203, . (14/02205-1, 16/25112-4, 09/54011-8, 12/15486-3)
BORGES, ALICE P.; CARNEIRO, ZUMIRA A.; PRADO, FERNANDO S.; SOUZA, JHONATHAN R.; FURLAN E SILVA, LEONARDO H.; OLIVEIRA, CAROLINA G.; DEFLON, VICTOR M.; DE ALBUQUERQUE, SERGIO; LEITE, NATALIA BUENO; MACHADO, ANTONIO E. H.; et al. Cu(I) complexes with thiosemicarbazides derived from p-toluenesulfohydrazide: Structural, luminescence and biological studies. Polyhedron, v. 155, p. 170-179, . (09/54011-8)
ROMERO, ELKIN L.; SOTO-MONSALVE, MONICA; GUTIERREZ, GUSTAVO; ZULUAGA, FABIO; D'VRIES, RICHARD; CHAUR, MANUEL N.. Structural, spectroscopic, and theoretical analysis of a molecular system based on 2-((2-(4-chlorophenylhydrazone)methyl)quinolone. REVISTA COLOMBIANA DE QUIMICA, v. 47, n. 2, p. 63-72, . (09/54011-8)
OLIVEIRA, CAROLINA G.; ROMERO-CANELON, ISOLDA; SILVA, MONIZE M.; COVERDALE, JAMES P. C.; MAIA, PEDRO IVO S.; BATISTA, ALZIR A.; CASTELLI, SILVIA; DESIDERI, ALESSANDRO; SADLER, PETER J.; DEFLON, VICTOR M.. Palladium(II) complexes with thiosemicarbazones derived from pyrene as topoisomerase IB inhibitors. DALTON TRANSACTIONS, v. 48, n. 44, p. 16509-16517, . (09/54011-8)
DE SOUZA, PAULA C.; MAIA, PEDRO I. S.; DE BARROS, HELOISA B.; LEITE, CLARICE Q. F.; DEFLON, VICTOR M.; PAVAN, FERNANDO R.. Vanadium Complexes with Hydrazone or Thiosemicarbazone Ligands as Potential Anti-Mycobacterium tuberculosis Agents. CURRENT CLINICAL PHARMACOLOGY, v. 10, n. 1, p. 66-72, . (09/54011-8, 13/14957-5, 14/11586-9)
CARNEIRO, ZUMIRA A.; LIMA, JACKELINNE C.; LOPES, CARLA D.; GASPARI, ANA P. S.; DE ALBUQUERQUE, SERGIO; DINELLI, LUIS R.; VELOSO-SILVA, LAUDIMIR L. W.; PAGANELLI, MARCELLA O.; LIBARDI, SILVIA H.; OLIVEIRA, CAROLINA G.; et al. Heterobimetallic nickel(II) and palladium(II) complexes derived from S-benzyl-N- (ferrocenyl)methylenedithiocarbazate: Trypanocidal activity and interaction with Trypanosoma cruzi Old Yellow Enzyme (TcOYE). EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 180, p. 213-223, . (09/54011-8, 14/17754-0)
PRADO, VIVIANA S.; LEITAO, RENAN C. F.; SILVA, FRANCISCO; GANO, LURDES; SANTOS, ISABEL C.; MARQUES, FABIO L. N.; PAULO, ANTONIO; DEFLON, VICTOR M.. Gallium and indium complexes with new hexadentate bis(semicarbazone) and bis(thiosemicarbazone) chelators. DALTON TRANSACTIONS, v. 50, n. 5, . (09/54011-8, 09/54040-8)

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