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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
Duration: December 01, 2020 - November 30, 2024
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Convênio/Acordo: 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 grant(s):21/02522-0 - Multi-user equipment approved in grant 2017/15850-0: Synergy-S, AP.EMU
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
+ associated scholarships 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


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 (6)
(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)
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)
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)
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)
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)
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, . (17/15850-0, 21/10066-5)
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)

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