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X-ray diffraction as a tool in potential drug development

Grant number: 17/15850-0
Support Opportunities:Research Projects - Thematic Grants
Start date: December 01, 2020
End date: November 30, 2024
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Agreement: CNPq - Pronex
Principal Investigator:Eduardo Ernesto Castellano
Grantee:Eduardo Ernesto Castellano
Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Pesquisadores principais:
Alzir Azevedo Batista ; Javier Alcides Ellena
Associated researchers:Denise Crispim Tavares Barbosa ; Diogo Rodrigo de Magalhães Moreira ; Fernando Rogério Pavan ; Fillipe Vieira Rocha ; Gustavo von Poelhsitz ; Marcelo Barbosa de Andrade ; Milena Botelho Pereira Soares ; Regina Celia Galvao Frem ; Rodrigo de Souza Corrêa ; Silvana Guilardi
Associated research grant(s):21/02522-0 - Multi-user equipment approved in grant 2017/15850-0: Synergy-S, AP.EMU
Associated scholarship(s):24/14628-6 - In vivo EVALUATION OF THE ANTIMELANOMA EFFECT OF RUTHENIUM COMPLEX [Ru(2mq)(dppen)2]PF6, BP.IC
23/10889-7 - Studies on the structure and activity of RuI/arene/mercaptoligand complexes against cancer, BP.PD
22/08076-5 - EVALUATION OF THE ANTITUMOR POTENTIAL OF [Ru(dmp)(dppe)2]PF6 NANOENCAPSULATED IN LIPOSOME IN A MURINE BREAST CANCER MODEL, BP.PD
+ associated scholarships 22/05216-0 - In vivo EVALUATION OF THE ANTITUMOR ACTIVITY OF THE RUTHENIUM (II) COMPLEX CONTAINING 2-MERCAPTOTHIAZOLINE, BP.IC
22/13447-2 - Ru(II)-phytocompound complexes: a rational strategy to obtain potential metallopharmaceuticals, BP.DD
22/15641-0 - Investigation of the effectiveness of ruthenium complexes in the treatment of cancer: in vitro and in vivo studies, BP.PD
22/11924-8 - Ruthenium mercapto/nitrosyl complexes: in vitro and in vivo evaluation of antitumor activiili, BP.DD
21/14210-3 - Investigation of the effectiveness of ruthenium complexes in the treatment of cancer: in vitro and in vivo studies, BP.PD
21/10066-5 - Crystallographic and structural study of new substances with potential biological activities, BP.PD
21/04876-4 - Studies on structure & activity of RuII / arene / mercaptoligants complexes against cancer, BP.PD - associated scholarships

Abstract

The present project aims the study of intermolecular interactions in transition metal complexes with organic ligands, with the objective of establishing the mechanism of action of these compounds as potential anticancer drugs, antituberculosis, antichagasic or antimalarial drugs. These studies consist of several steps that include the synthesis of the compounds, their spectroscopic characterizations (Raman, infrared, UV and occasionally EPR), the determination of their biological activities at specific targets, their crystallization to allow the determination of three-dimensional geometry by single crystal x-ray diffraction and fundamentally perform their structural determination. This last stage is fundamental to the understanding of the intermolecular interactions among the species and assumes a character of paramount importance. Therefore, it is necessary to acquire a single crystal X-ray diffractometer to be use as a tool for the structural determination of the compounds to be obtained by the team of researchers (physicists, chemists and biologists) that form the group involved in the project. In this way, the main investment of the project is the acquisition of a last generation single crystal X-ray diffractometer. This equipment is intended to replace the former Enraf-Nonius diffractometer acquired in the thematic project process n. 98/12151-1 in 1998 (coordinated by the same researcher of the present request), which reached the limit of its useful life, not before allowing more than 300 published works in magazines with excellent impact parameters. The original CCD detector is currently out of line and last year we had to replace it with a used one kindly provided, at no cost, by Enraf-Nonius (currently absorbed by Bruker) and whose efficiency has already shown signs of irreversible obsolescence. Moreover, its outdated technology does not allow measurements with the precision and speed of the most modern equipment, which are fundamental to conducting competitive research in the modern world. (AU)

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Scientific publications (34)
(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)
D'VRIES, RICHARD F.; GOMEZ, GERMAN E.; ELLENA, JAVIER. Highlighting Recent Crystalline Engineering Aspects of Luminescent Coordination Polymers Based on F-Elements and Ditopic Aliphatic Ligands. Molecules, v. 27, n. 12, p. 14-pg., . (17/15850-0)
VELLUTI, FRANCESCA; ACEVEDO, ANA; SERRA, GLORIA; ELLENA, JAVIER; BORTHAGARAY, GRACIELA; FACCHIN, GIANELLA; SCARONE, LAURA; ALVAREZ, NATALIA; TORRE, MARIA H.. Novel bisthiazole ligand and its copper(II) complex with unusual seven membered ring: Synthesis, characterization, experimental and theoretical study of the effect of ligand flexibility, and antimicrobial activity. Polyhedron, v. 209, . (17/15850-0)
DUTRA, JOCELY L.; HONORATO, JOAO; GRAMINHA, ANGELICA; MORAES, CARLOS ANDRE F.; DE OLIVEIRA, KLEBER T.; COMINETTI, MARCIA R.; CASTELLANO, EDUARDO E.; BATISTA, ALZIR A.. Pd(ii)/diphosphine/curcumin complexes as potential anticancer agents. DALTON TRANSACTIONS, v. 53, n. 47, p. 15-pg., . (21/02522-0, 17/15850-0, 21/04876-4, 23/02475-8)
DE JESUS, J. H. F.; MEDEIROS, R. S.; ELLENA, J. A.; CAVALHEIRO, E. T. G.. Tert-butylhydroquinone: structural elucidation of a new polymorphic form. JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, v. 148, n. 1, p. 8-pg., . (15/09299-4, 17/15850-0)
ALVES, KAMILLA M.; HONORATO, JOAO; LIAO, LUCIANO M.; VELOZO-SA, VIVIANNE S.; GUEDES, ADRIANA P. M.; DUTRA, JOCELY DE L.; AYALLA, ALEJANDO P.; ELLENA, JAVIER; BATISTA, ALZIR A.; GONCALVES, PABLO J.. meso-Tetra-(4-pyridyl)porphyrin/palladium(ii) complexes as anticancer agents. DALTON TRANSACTIONS, v. 50, n. 44, . (21/02522-0, 21/04876-4, 18/19342-2, 17/15850-0)
VEIGA, NICOLAS; ALVAREZ, NATALIA; CASTELLANO, EDUARDO E.; ELLENA, JAVIER; FACCHIN, GIANELLA; TORRE, MARIA H.. Comparative Study of Antioxidant and Pro-Oxidant Properties of Homoleptic and Heteroleptic Copper Complexes with Amino Acids, Dipeptides and 1,10-Phenanthroline: The Quest for Antitumor Compounds. Molecules, v. 26, n. 21, . (17/15850-0)
GRAMINHA, ANGELICA E.; POPOLIN, CECILIA; DE ARAUJO-NETO, JOAO HONORATO; CORREA, RODRIGO S.; DE OLIVEIRA, KATIA M.; GODOY, LUANI R.; VEGAS, LEGNA COLINA; ELLENA, JAVIER; BATISTA, ALZIR A.; COMINETTI, MARCIA R.. New ruthenium complexes containing salicylic acid and derivatives induce triple-negative tumor cell death via the intrinsic apoptotic pathway. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 243, p. 14-pg., . (17/15850-0, 14/19632-0, 21/04876-4, 20/14561-8)
ALVAREZ, NATALIA; ROCHA, ANALU; COLLAZO, VICTORIA; ELLENA, JAVIER; COSTA-FILHO, ANTONIO J. J.; BATISTA, ALZIR A. A.; FACCHIN, GIANELLA. Development of Copper Complexes with Diimines and Dipicolinate as Anticancer Cytotoxic Agents. PHARMACEUTICS, v. 15, n. 5, p. 18-pg., . (15/50366-7, 17/15850-0)
RABELLO, ANDERSON SILVA; MAGALHAES RUBINGER, MAYURA MARQUES; DA SILVA, LUCAS FAGUNDES; DE OLIVEIRA, ANDRE HENRIQUE; SERRAO, JOSE EDUARDO; ALBUINI-OLIVEIRA, NATHALIA MATIAS; TAVARES, EDER DO COUTO; CARNEIRO VIDIGAL, ANTONIO EUSTAQUIO; LEITE DE OLIVEIRA, MARCELO RIBEIRO; ZAMBOLIM, LAERCIO; et al. Zinc-dithiocarbimates for the control of Hemileia vastatrix: a versatile alternative. Pest Management Science, v. 78, n. 11, p. 12-pg., . (17/15850-0)
GRAWE, GREGORY F.; OLIVEIRA, KATIA M.; LEITE, CELISNOLIA M.; DE OLIVEIRA, TAMIRES D.; COSTA, ANALU R.; MORAES, CARLOS A. F.; HONORATO, JOAO; COMINETTI, MARCIA R.; CASTELLANO, EDUARDO E.; CORREA, RODRIGO S.; et al. Cytotoxic activity of Ru(II)/DPEPhos/N,S-mercapto complexes (DPEPhos = bis-[(2-diphenylphosphino)phenyl]ether). Journal of Inorganic Biochemistry, v. 244, p. 11-pg., . (21/14210-3, 17/15850-0, 20/14561-8)
COSTA, AUGUSTO IWASHITA; DA SILVA, RAFAELA M. R.; BOTELHO, LUCKERMAN D. G.; COELHO, SERGIO F. N.; SIGOLI, FERNANDO A.; HONORATO, JOAO; ELLENA, JAVIER; MARTINS, FELIPE T.; GOMES, ANGELO M.; NUNES, WALLACE C.; et al. Intensity and lifetime ratiometric luminescent thermometer based on a Tb(iii) coordination polymer. DALTON TRANSACTIONS, v. 53, n. 9, p. 12-pg., . (17/15850-0, 21/04876-4, 21/06326-1, 21/08111-2)
DE ANDRADE, STEFANO ANGERAMI; BISPO-JR, AIRTON GERMANO; SIMONI, DEBORAH DE ALENCAR; ELLENA, JAVIER; NETO, JOAO HONORATO DE ARAUJO; MAZALI, ITALO ODONE; SIGOLI, FERNANDO APARECIDO. The role of terminal and bridge ligands in the molecular upconversion of lanthanide(iii) 1D coordination polymers. JOURNAL OF MATERIALS CHEMISTRY C, v. N/A, p. 8-pg., . (20/02614-0, 21/06326-1, 14/50906-9, 17/15850-0, 21/08111-2)
SILVA, HENRIQUE VIEIRA REIS; DA SILVA, GUILHERME ALVARO FERREIRA; ZAVAN, BRUNO; MACHADO, RAFAEL PEREIRA; DE ARAUJO-NETO, JOAO HONORATO; ELLENA, JAVIER ALCIDES; IONTA, MARISA; FRAZA, MARILIA IMACULADA; DORIGUETTO, ANTONIO CARLOS. The nicotinamide ruthenium(II) complex induces the production of reactive oxygen species (ROS), cell cycle arrest, and apoptosis in melanoma cells. Polyhedron, v. 231, p. 17-pg., . (17/15850-0, 21/04876-4)
DE ARAUJO-NETO, JOAO HONORATO; GUEDES, ADRIANA P. M.; LEITE, CELISNOLIA M.; MORAES, CARLOS ANDR E F.; SANTOS, ANDRESSA L.; BRITO, RAFAELLA DA S.; ROCHA, THIAGO L.; MELLO-ANDRADE, FRANCYELLI; ELLENA, JAVIER; BATISTA, ALZIR A.. ?Half-Sandwich? Ruthenium Complexes with Alizarin as Anticancer Agents: In Vitro and In Vivo Studies. Inorganic Chemistry, v. 62, n. 18, p. 15-pg., . (21/04876-4, 17/15850-0, 21/02522-0)
ZANIN, LUCAS LIMA; BRITO MATOS, THIAGO KELVIN; LEITAO, ANDREI; ELLENA, JAVIER; MELEIRO PORTO, ANDRE LUIZ. Biocatalytic Kinetic Resolution to Access Enantiomerically Enriched Dihydropyrimidinone/Thiones through Recognition of a Remote Stereocentre. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. N/A, p. 9-pg., . (19/07654-2, 18/15904-6, 16/20155-7, 17/15850-0)
DE MELO, MATHEUS REIS SANTOS; RIBEIRO, ARTHUR BARCELOS; FERNANDES, GABRIELA; SQUARISI, IARA SILVA; JUNQUEIRA, MARCELA DE MELO; BATISTA, ALZIR AZEVEDO; DA SILVA, MONIZE MARTINS; TAVARES, DENISE CRISPIM. Ruthenium(II) complex with 2-mercaptothiazoline ligand induces selective cytotoxicity involving DNA damage and apoptosis in melanoma cells. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v. 29, n. 1, p. 10-pg., . (17/15850-0)
LAURA PATRICIA R. FIGUEROA; NAYARA A. DOS SANTOS; PEDRO HENRIQUE O. SANTIAGO; WANDERSON ROMÃO; VALDEMAR LACERDA JUNIOR; JAVIER ELLENA; ANA CAMILA MICHELETTI; WARLEY S. BORGES. Synthesis and Evaluation of Antibacterial Activity of 1,2,3-Triazole and Ether Derivatives of Paeonol. Journal of the Brazilian Chemical Society, v. 34, n. 1, p. 25-35, . (21/10066-5, 17/15850-0)
DE GRANDIS, RONE A.; OLIVEIRA, KATIA M.; GUEDES, ADRIANA P. M.; DOS SANTOS, PATRICK W. S.; AISSA, ALEXANDRE F.; BATISTA, ALZIR A.; PAVAN, FERNANDO R.. A Novel Ruthenium(II) Complex With Lapachol Induces G2/M Phase Arrest Through Aurora-B Kinase Down-Regulation and ROS-Mediated Apoptosis in Human Prostate Adenocarcinoma Cells. FRONTIERS IN ONCOLOGY, v. 11, . (17/15850-0, 16/22429-7, 18/00163-0)
COLINA-VEGAS, LEGNA; SILVA, MARIANA DA CRUZ B.; DE SOUZA PEREIRA, CAROLINE; BARROS, ARIANE ISIS; NOBREGA, JOAQUIM ARAUJO; NAVARRO, MARIBEL; ROTTMANN, MATTHIAS; D'ALESSANDRO, SARAH; BASILICO, NICOLETTA; BATISTA, ALZIR AZEVEDO; et al. Antimalarial Agents Derived from Metal-Amodiaquine Complexes with Activity in Multiple Stages of the Plasmodium Life Cycle. CHEMISTRY-A EUROPEAN JOURNAL, v. N/A, p. 15-pg., . (16/23130-5, 17/15850-0, 21/02522-0)
LEITE, CELISNOLIA M.; ARAUJO-NETO, JOAO H.; GUEDES, ADRIANA P. M.; COSTA, ANALU R.; DEMIDOFF, FELIPE C.; NETTO, CHAQUIP D.; CASTELLANO, EDUARDO E.; NASCIMENTO, OTACIRO R.; BATISTA, ALZIR A.. Copper(I)/Triphenylphosphine Complexes Containing Naphthoquinone Ligands as Potential Anticancer Agents. INORGANICS, v. 11, n. 9, p. 18-pg., . (17/15850-0, 22/11924-8, 20/14561-8)
CAIRO, RAUL RAMOS; PLUTIN, ANA MARIA; CASTELL, RAUL OSCAR MOCELO; CASTELLANO, EDUARDO E.; CORREA, RODRIGO S.; GONZALEZ, DIANA L. NOSSA; ERBEN, MAURICIO F.; COMINETTI, MARCIA REGINA; LEITE, CELISNOLIA MORAIS; DE OLIVEIRA, TAMIRES DONIZETH; et al. Dynamics of Formation of Binuclear Metal Complexes: A New Cu(I) Compound with N-(2-thiophenecarbonyl)-N'-(3-Cl, 4-F-phenyl)thiourea as Ligand. CHEMISTRYSELECT, v. 7, n. 29, p. 8-pg., . (20/14561-8, 21/02522-0, 17/15850-0)
FIGUEROA, LAURA; DOS SANTOS, NAYARA; SANTIAGO, PEDRO; ROMAO, WANDERSON; LACERDA JUNIOR, VALDEMAR; ELLENA, JAVIER; MICHELETTI, ANA; BORGES, WARLEY. Synthesis and Evaluation of Antibacterial Activity of 1,2,3-Triazole and Ether Derivatives of Paeonol. Journal of the Brazilian Chemical Society, v. N/A, p. 11-pg., . (21/10066-5, 17/15850-0)
GRAWE, GREGORY F.; OLIVEIRA, KATIA M.; LEITE, CELISNOLIA M.; DE OLIVEIRA, TAMIRES D.; HONORATO, JOAO; FERREIRA, ANTONIO G.; CASTELLANO, EDUARDO E.; COMINETTI, MARCIA R.; CORREA, RODRIGO S.; BATISTA, ALZIR A.. Ruthenium(ii)-diphosphine complexes containing acylthiourea ligands are effective against lung and breast cancers. DALTON TRANSACTIONS, v. 51, n. 4, . (20/14561-8, 17/15850-0)
DA SILVA, NADIJA N. P.; PALMEIRA-MELLO, MARCOS V.; ACESIO, NATHALIA O.; MORAES, CARLOS A. F.; HONORATO, JOAO; CASTELLANO, EDUARDO E.; TAVARES, DENISE C.; OLIVEIRA, KATIA M.; BATISTA, ALZIR A.. Ru(ii)-diphosphine/N,S-mercapto complexes and their anti-melanoma properties. DALTON TRANSACTIONS, v. N/A, p. 11-pg., . (17/15850-0, 23/02475-8, 21/01787-0)
SEABRA, VICTOR; GONCALVES, JOAO M. R.; MOURA, ANA L. S.; LUNA, VINICIUS G.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER; LIMA-NETO, BENEDITO S.. Facile recovery of terephthalic acid from PET bottles via acid hydrolysis with nitric acid and applications in synthesis of cobalt MOFs. TRANSITION METAL CHEMISTRY, v. N/A, p. 11-pg., . (17/15850-0, 23/17102-2, 21/10066-5)
DE GRANDIS, RONE APARECIDO; COSTA, ANALU ROCHA; FERREIRA MORAES, CARLOS ANDRE; SAMPAIO, NATALIA ZANETI; CERQUEIRA, IGOR HENRIQUE; MARQUES, WELLINGTON GARCIA; MUNDIN GUEDES, ADRIANA PEREIRA; DE ARAUJO-NETO, JOAO HONORATO; PAVAN, FERNANDO ROGERIO; DEMIDOFF, FELIPE CERQUEIRA; et al. Novel Ru(II)-bipyridine/phenanthroline-lapachol complexes as potential anti-cancer agents. Journal of Inorganic Biochemistry, v. 237, p. 12-pg., . (16/22429-7, 17/15850-0, 17/16278-9, 20/14561-8, 21/04876-4)
D'VRIES, RICHARD F.; PASTRANA-DAVILA, ANDREA; PANTOJA, KRISS DAYANA; ELLENA, JAVIER; SANTIAGO, PEDRO H. O.; GOMEZ, GERMAN E.; FERNANDEZ-BALDO, MARTIN A.. Use of Mechanochemical Methodology to Explore the Formation of a New Crystalline Phase in the Curcumin-Quercetin System. CHEMISTRYSELECT, v. 9, n. 1, p. 8-pg., . (17/15850-0)
POLEZ, ANA M. R.; FARIAS, RENAN L.; DE LIMA, ANDRESA A.; LAZZARINI, ANA BEATRIZ; DE MOURA, THALES R.; VELASQUES, JECIKA M.; SOUZA, JESSICA CAROLINA; ROCHA, FILLIPE V.; LIMA, MAURO ALMEIDA; ELLENA, JAVIER; et al. Oxime-derived palladacycles bearing 2,6-lutidine: Synthesis, cytotoxicity evaluation and interactions with biomolecules. Journal of Molecular Structure, v. 1321, p. 11-pg., . (22/14041-0, 17/15850-0)
PINTO, CAMILA B.; WANDERLEY, ADILSON B.; TENORIO, JUAN C.; CAMPS, IHOSVANY; LEHMANN, CHRISTIAN W.; ELLENA, JAVIER. Structural Properties and Charge Redistribution in Cocrystallized Pharmaceutical Ingredients: A Comparative Experimental and Theoretical Charge Density Analysis. Crystal Growth & Design, v. 24, n. 13, p. 13-pg., . (17/15850-0, 23/10889-7, 16/08823-4, 13/07581-9)
CAETANO, RENAN B. G.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER A.; OLIVEIRA, DANIEL A. S.; BRAGA, ATAUALPA A. C.; LIMA-NETO, BENEDITO S.. Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: Which ligand decoordinates for ROMP?. MOLECULAR CATALYSIS, v. 569, p. 12-pg., . (23/17102-2, 17/15850-0, 22/01685-6, 21/10066-5, 15/01491-3)
GONCALVES, ALICE; DA CRUZ, MICHELE M.; BISCOLI, LEANDRO O.; CABEZA, NATALIA A.; FACCO, JANAINA T.; DE BARROS, HERBERT LEE B. V.; BOTERO, ERITON R.; DE ARAUJO-NETO, JOAO H.; ELLENA, JAVIER; FIORUCCI, ANTONIO R.; et al. X-ray structure, chelation enhanced fluorescence effect, thermal and redox properties of a new europium(III) complex based on bioactive naphthoquinone. Inorganica Chimica Acta, v. 558, p. 10-pg., . (21/04876-4, 17/15850-0)
CAMARA, VIKTOR S.; DA SILVA, AISLAN L.; DA LUZ, LILIAN C.; RODEMBUSCH, FABIANO S.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER; BURTOLOSO, ANTONIO C. B.. Unveiling a Strategy for Ring Opening of Epoxides: Synthesis of 2-Hydroxyindolinylidenes Using α-Ester Sulfoxonium Ylides. ORGANIC LETTERS, v. 26, n. 5, p. 6-pg., . (20/15230-5, 17/15850-0, 21/10066-5, 22/00496-5, 23/02675-7)
VIDAL, HERIKA D. A.; NUNES, PAULO S. G.; MARTINEZ, ALICE K. A.; JANUARIO, MARCELO A. P.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER; CORREA, ARLENE G.. Diastereoselective Synthesis of Highly Functionalized γ-Lactams via Ugi Reaction/Michael Addition. CHEMISTRY-AN ASIAN JOURNAL, v. N/A, p. 7-pg., . (19/06555-0, 17/15850-0, 24/05518-2, 21/12394-0, 21/10066-5)
SILVA, LUDIMILA THAYANE PAES; PEREIRA, GEORGE BUENO SANTANA; DE OLIVEIRA, GABRIELA PORTO; LIMA, MAURO ALMEIDA; DE ARAUJO NETO, JOAO HONORATO; AKINYEMI, AMOS OLALEKAN; VIEIRA, MARCELLE ALCANTARA; NASCIMENTO-JUNIOR, NAILTON MONTEIRO; DE FARIAS, RENAN LIRA; ELLENA, JAVIER ALCIDES; et al. Synthesis, characterization, cytotoxicity study, interaction with DNA and topoisomerase IIα of square-planar complexes with thiosemicarbazones. Polyhedron, v. 257, p. 9-pg., . (17/15850-0, 20/06874-6, 19/11242-1, 21/04876-4, 19/27176-8, 22/02876-0)