Crystallographic and structural study of new substances with potential biological activities

• Grant number: 21/10066-5
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: November 01, 2021
• End date: November 30, 2024
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Agreement: CNPq - Pronex
• Principal Investigator: Javier Alcides Ellena
• Grantee: Pedro Henrique de Oliveira Santiago
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated research grant: 17/15850-0 - X-ray diffraction as a tool in potential drug development, AP.TEM

Abstract

The present project aim characterization, mainly by single crystal x-ray diffraction, as well as and the analisys of the structural and crystallographic properties analysis of organometallic complex with pharmacological activity. This project also involves the correlations of this structural information with the corresponding physical-chemical properties and biological application. The bioactive substances will be obtained in the solid state by undertaking different physical techniques of synthesis and crystallization. This substance will be characterized by supplementary solid-state techniques - optical microscopy, X-ray diffraction per single crystal, non-infrared vibrational spectroscopy by Fourier transform and of RAMAN backplate, Thermogravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC). At the same time this project will assess the results obtained comparatively as given in the literature and, when it is possible, to include analysis of solubility, dissolution and bioequivalence, of the complexes with promising properties. Fo complete this task it will be necessary the installation, operation and maintenance of the new single crystal X-ray diffratrometer, Synergy-S (Rigaku), acquired by the Laboratório Multiusuário de Cristalografia Estrutural (LaMuCrEs) as well as other activities developed on the LaMuCrEs, as part of the thematic project/Pronex entitled "Difração de raios x como ferramenta no desenvolvimento de potencies drugs" (Proc. No.2017/15850-0). (AU)

Scientific publications

(16)

(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)

FIRMINO, POLLYANA P.; SANTIAGO, PEDRO H. DE O.; DA SILVA, CECILIA C. P.; DE ARAUJO-NETO, JOAO H.; ELLENA, JAVIER. The free hydralazine anti-hypertensive drug and new salts with improved solubility. Journal of Molecular Structure, v. 1291, p. 11-pg., 2023-11-05. (21/04876-4, 21/10066-5)

DAMADA, PEDRO H.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER; PORTO, ANDRE L. M.. REGIOSELECTIVE AND CHEMOSELECTIVE BIOCATALYTIC REDUCTION OF α,β,γ,δ-UNSATURATED KETONES BY MARINE-DERIVED FUNGUS Penicillium citrinum CBMAI 1186. Química Nova, v. 48, n. 6, p. 7-pg., 2025-01-01. (19/07654-2, 16/20155-7, 21/10066-5, 18/15904-6)

RAVARO, LEANDRO P.; ARAI, MARYLYN S.; MAIA, LAURO J. Q.; DOUSTI, M. REZA; DE OLIVEIRA SANTIAGO, PEDRO HENRIQUE; ELLENA, JAVIER; DE CAMARGO, ANDREA S. S.. Multifunctional Platform Based on a Copper(I) Complex and NaYF4:Tm3+,Yb3+Upconverting Nanoparticles Immobilized into a Polystyrene Matrix: Downshifting and Upconversion Oxygen Sensing. ACS APPLIED MATERIALS & INTERFACES, v. N/A, p. 11-pg., 2022-10-17. (21/10066-5, 13/07793-6, 21/11531-3, 20/05627-5, 13/24727-7, 19/12588-9)

NUNES, PAULO; SANTIAGO, PEDRO HENRIQUE DE OLIVEIRA; DA SILVA, CECILIA CAROLINA PINHEIRO; ELLENA, JAVIER. Drug Repurposing of the Antiviral Drug Acyclovir: New Pharmaceutical Salts. CRYSTALS, v. 13, n. 5, p. 15-pg., 2023-05-08. (13/03487-8, 21/10066-5)

DE SOUZA, PAULO N.; MILITAO, LUCAS C. V.; FIRMINO, POLLYANA P.; DE O. SANTIAGO, PEDRO H.; DE ARAUJO-NETO, JOAO H.; ELLENA, JAVIER; DA SILVA, CECILIA C. P.. The Vortex-Slurry Implementation: A Cheap, Easy, and Ultrafast Mechanochemical Tool to Synthesize/Screen Pharmaceutical Salts and Cocrystals. ACS OMEGA, v. N/A, p. 11-pg., 2025-09-10. (24/18554-7, 21/10066-5, 21/04876-4)

SOUZA, P. N.; SANTIAGO, P. H. O.; ELLENA, J.. Synthesis and characterization of new Acyclovir salts with inorganic acids. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, v. 79, p. 1-pg., 2023-08-01. (21/10066-5)

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, 2023-01-06. (21/10066-5, 17/15850-0)

ZAMPIERI, EDUARDO HENRIQUE; DOS ANJOS, LUANA RIBEIRO; SANTIAGO, PEDRO HENRIQUE DE OLIVEIRA; NASCIMENTO, TAINARA ROSARIO DA SILVA; ELLENA, JAVIER; GONZALEZ, EDUARDO RENE PEREZ. NMR and X-ray diffraction conformational study of guanidines. Journal of Molecular Structure, v. 1315, p. 10-pg., 2024-06-08. (17/15850-0, 18/00581-7, 21/10066-5)

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., 2024-09-25. (23/17102-2, 17/15850-0, 22/01685-6, 21/10066-5, 15/01491-3)

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., 2024-09-16. (17/15850-0, 23/17102-2, 21/10066-5)

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., 2022-06-13. (21/10066-5, 17/15850-0)

FIGUEROA, LAURA P. R.; DOMINGOS, HELORI V.; PARDO, JENNIFER B.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER; LACERDA, VALDEMAR; COSTA-LOTUFO, LETICIA V.; BORGES, WARLEY DE S.. Synthesis of Cytotoxic Benzofurans and Ethers Derivatives of Paeonol. CHEMISTRY & BIODIVERSITY, v. 21, n. 10, p. 8-pg., 2024-10-01. (15/17177-6, 14/50926-0, 21/10066-5)

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., 2024-01-29. (20/15230-5, 17/15850-0, 21/10066-5, 22/00496-5, 23/02675-7)

LUCAS L. ZANIN; DAVID E. Q. JIMENEZ; GABRIEL D. S. BAIA; VICTOR H. MARINHO; INANA F. DE ARAUJO; RYAN D. S. RAMOS; RAIMUNDO N. SOTO; IRLON M. FERREIRA; PEDRO H. O. SANTIAGO; JAVIER ELLENA; et al. Versatile Applications of Cyanoacetic Acid in Organic Chemistry: Active Methylene Compound for the Knoevenagel Condensation and Organocatalyst for the Biginelli Reaction. Journal of the Brazilian Chemical Society, v. 35, n. 6, 2024-02-26. (21/10066-5)

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., 2024-11-09. (19/06555-0, 17/15850-0, 24/05518-2, 21/12394-0, 21/10066-5)

SILVA, ELIADA A.; SANTIAGO, PEDRO H. O.; ELLENA, JAVIER A.; OLIVEIRA-FILHO, ANTONIO G. S.; DE LIMA BATISTA, ANA PAULA; LIMA-NETO, BENEDITO S.. Reactivity of the p-Cymene-Ruthenium Complex with Two Phenylamines for Metathesis Polymerization of Norbornene Compared to the Reactivity of Complexes with a Single Benzylamine or Dibenzylamine. European Journal of Inorganic Chemistry, v. 27, n. 33, p. 12-pg., 2024-11-21. (17/15850-0, 21/00675-4, 22/12043-5, 23/17102-2, 21/10066-5)