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

• Grant number: 09/54011-8
• Support Opportunities: Multi-user Equipment Program
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Victor Marcelo Deflon
• Grantee: Victor Marcelo Deflon
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• 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)

Scientific publications

(35)

(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)

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, NOV 2020. (11/16380-1, 09/54011-8, 13/14957-5)

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, DEC 2015. (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, SEP 2017. (12/15486-3, 16/17711-5, 09/54011-8)

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, FEB 21 2018. (09/54011-8)

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, SEP 14 2016. (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, 2017. (11/16380-1, 09/54011-8)

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, DEC 1 2017. (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, OCT 15 2019. (12/19175-2, 09/54011-8)

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, FEB 1 2021. (09/54011-8, 19/19835-1)

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, JAN 5 2020. (09/54011-8)

LEITAO, RENAN C. F.; SILVA, FRANCISCO; RIBEIRO, GABRIEL H.; SANTOS, ISABEL C.; GUERREIRO, JOANA F.; MENDES, FILIPA; BATISTA, ALZIR A.; PAVAN, FERNANDO R.; MAIA, PEDRO IVO DA S.; PAULO, ANTONIO; et al. Gallium and indium complexes with isoniazid-derived ligands: Interaction with biomolecules and biological activity against cancer cells and Mycobacterium tuberculosis. Journal of Inorganic Biochemistry, v. 240, p. 12-pg., 2023-03-01. (09/54011-8, 09/54040-8)

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, SEP 18 2020. (09/54011-8, 17/21990-0)

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, MAY 7 2020. (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, JUL 28 2020. (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, JUL 28 2020. (09/54011-8)

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. 9-pg., 2017-04-18. (11/21033-9, 13/21611-8, 09/54011-8, 11/16380-1)

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, APR 18 2017. (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, MAR 2014. (11/11593-7, 09/54011-8, 11/16380-1)

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, FEB 15 2022. (12/19175-2, 13/14957-5, 09/54011-8)

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, OCT 15 2019. (14/17754-0, 09/54011-8)

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, DEC 7 2020. (15/12098-0, 16/25112-4, 14/02205-1, 09/54011-8, 19/11242-1, 16/17711-5)

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, FEB 2020. (12/15486-3, 14/02205-1, 09/54011-8, 16/25112-4)

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, NOV 15 2018. (09/54011-8)

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, FEB 7 2021. (09/54011-8, 09/54040-8)

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, NOV 28 2019. (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, 2015. (09/54011-8, 13/14957-5, 14/11586-9)

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, 2018. (09/54011-8)

LOPES, JUNAI C. S.; DAMASCENO, JAQUELINE L.; OLIVEIRA, POLLYANNA F.; GUEDES, ADRIANAP. M.; TAVARES, DENISE C.; DEFLON, VICTOR M.; LOPES, NORBERTO P.; PIVATTO, MARCOS; BATISTA, ALZIR A.; MAIA, PEDRO I. S.; et al. Ruthenium(II) Complexes Containing Anti-Inflammatory Drugs as Ligands: Synthesis, Characterization and in vitro Cytotoxicity Activities on Cancer Cell Lines. Journal of the Brazilian Chemical Society, v. 26, n. 9, p. 1838-1847, SEP 2015. (09/54011-8)

OLIVEIRA, CAROLINA G.; MAIA, PEDRO IVO DA S.; MIYATA, MARCELO; PAVAN, FERNANDO R.; LEITE, CLARICE Q. F.; DE ALMEIDA, EDUARDO TONON; DEFLON, VICTOR M.. Cobalt(III) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents. Journal of the Brazilian Chemical Society, v. 25, n. 10, p. 1848+, OCT 2014. (11/16380-1, 09/54011-8, 13/14957-5)

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, p. 9-pg., 2014-03-01. (11/11593-7, 09/54011-8, 11/16380-1)

CARROCCIA, MURILO C.; PESCI, RAFAELA B. P.; MAIA, PEDRO IVO DA S.; DEFLON, VICTOR M.. Crystal structure of di-mu-methanolatobis{[N '-(1-benzoylprop-1-en-2-yl)thiophene-2-carbohydrazidato-kappa O-3,N ',O ']oxidovanadium(V)}. ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, v. 70, p. 9-pg., 2014-10-01. (11/16160-1, 09/54011-8, 11/16380-1)

ZANETTI, RENAN D.; DA CUNHA, GISLAINE A.; MOREIRA, MARIETE B.; FARIAS, RENAN L.; DE SOUZA, RONAN F. F.; DE GODOY, PAULO R. D. V.; BRASSESCO, MARIA SOL; ROCHA, FILLIPE V.; LIMA, MAURO A.; MAURO, ANTONIO E.; et al. Orthopalladated N,N-dimethyl-1-phenethylamine compounds containing 2,6-lutidine: Synthesis, DNA binding studies and cytotoxicity evaluation. Polyhedron, v. 229, p. 11-pg., 2023-01-01. (09/54011-8, 12/15486-3, 16/17711-5)

OLIVEIRA, CAROLINA G.; CANELON, ISOLDA R.; SILVA, MONIZE M.; COVERDALE, JAMES; MAIA, PEDRO IVO S.; BATISTA, ALZIR A.; CASTELLI, SILVIA; DESIDERI, ALESSANDRO; SADLER, PETER J.; DEFLON, VICTOR M.. Topoisomerase IB inhibitors palladium(II) complexes as potential anti ovarian cancer metallodrugs. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v. 22, p. 1-pg., 2017-07-01. (09/54011-8)

DE MOURA, THALES REGGIANI; DE GODOY NETTO, ADELINO VIEIRA; MAURO, ANTONIO EDUARDO; MANENTE, FRANCINE ALESSANDRA; CARLOS, IRACILDA ZEPPONE; DA SILVA, ISABEL CRISTIANE; DA SILVA, PATRICIA BENTO; PAVAN, FERNANDO ROGERIO; ROCHA, FILLIPE VIEIRA; DEFLON, VICTOR MARCELO. Structure and cytotoxicity of palladium(II) complexes bearing N-ethyl-1-iminothiolate-3,5-dimethylpyrazole and triphenylphosphine. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v. 22, p. 1-pg., 2017-07-01. (16/17711-5, 12/15486-3, 09/54011-8)

DA SILVA, AMANDHA KAISER; SANTOS, MAL MATEUS; CANDIDO, PAMELA APARECIDA; DE OLIVEIRA LOPES, ERICA; PAVAN, FERNANDO ROGERIO; CARNEIRO, ZUMIRA APARECIDA; DA SILVA, MARCOS VINCIUS; DE OLIVEIRA, CARLO JOSE FREIRE; BATISTA, ALZIR AZEVEDO; DE OLIVEIRA, RONALDO JUNIO; et al. Gold(III) heteroleptic complexes with SNS-thiosemicarbazonate ligands as cytotoxic agents: Experimental and computational insights into the mechanism of action. Polyhedron, v. 219, p. 11-pg., 2022-03-23. (09/54011-8)