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Design, Synthesis and Characterization of New Solid Forms of Anti-HIV Drugs.

Grant number: 13/07581-9
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2013
Effective date (End): February 28, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Javier Alcides Ellena
Grantee:Juan Carlos Tenorio Clavijo
Home Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated scholarship(s):16/08823-4 - Electron Density Studies of Antiretroviral Drugs as a tool for the Design of New Solid Phases, BE.EP.DR


The design, preparation and characterization of new crystalline forms of active pharmaceutical ingredients (API) with improved pharmacokinetic properties through molecular crystal engineering, is a research topic of great interest in the academic and industrial sectors. Inside this context, this research project is aimed at the design, synthesis, structural and supramolecular analysis of new forms of API's available in the market, specifically, those used for the treatment of AIDS that present serious problems of bioavailability. These new crystalline forms will be synthesized through the rational design of molecular syntons, in order to obtain new salts, co-crystals and solvates; polymorphs may also be obtained via crystallization screenings. The structural characterization will be carried out by Single Crystal X-ray Diffraction (SC-XRD), simultaneously, in order to ensure the API's purity and complement this structural approach, other techniques in the solid-state analysis may be used, such as: X-ray powder diffraction (XRPD), hot-stage optical microscopy, vibrational spectroscopy, thermogravimetric analysis and differential scanning calorimetry. Ab-initio calculations, mainly the DFT type will accompany the crystallographic and spectroscopic outcomes. Finally, it will also evaluate the pharmacokinetic properties of API's modified, in respect to its solubility equilibrium.

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)
RIBEIRO, GABRIEL H.; COLINA-VEGAS, LEGNA; CLAVIJO, JUAN C. T.; ELLENA, JAVIER; COMINETTI, MARCIA R.; BATISTA, ALZIR A. Ru(II)/N-N/PPh3 complexes as potential anticancer agents against MDA-MB-231 cancer cells (N-N = diimine or diamine). Journal of Inorganic Biochemistry, v. 193, p. 70-83, APR 2019. Web of Science Citations: 1.
FONSECA, JESSICA DE CASTRO; TENORIO CLAVIJO, JUAN CARLOS; ALVAREZ, NATALIA; ELLENA, JAVIER; AYALA, ALEJANDRO PEDRO. Novel Solid Solution of the Antiretroviral Drugs Lamivudine and Emtricitabine. Crystal Growth & Design, v. 18, n. 6, p. 3441-3448, JUN 2018. Web of Science Citations: 3.
CARVALHO-, JR., PAULO S.; DA SILVA, CECILIA C. P.; DINIZ, LUAN F.; SOUZA, MATHEUS S.; TENORIO, JUAN C.; ELLENA, JAVIER. Paroxetine and Fluoxetine Hexafluorosilicate salts: Synthesis, crystal structure, Hirshfeld surface, and supramolecular analysis. JOURNAL OF FLUORINE CHEMISTRY, v. 209, p. 23-32, MAY 2018. Web of Science Citations: 3.
MASSONI, MURILO; TENORIO CLAVIJO, JUAN C.; COLINA-VEGAS, LEGNA; VILLARREAL, WILMER; DIAS, JULIA S. M.; DA SILVA, GUILHERME A. F.; IONTA, MARISA; SOARES, MARISI; ELLENA, JAVIER; DORIGUETO, ANTONIO C.; BARBOSA, MARILIA I. F.; BATISTA, ALZIR A. Propyl gallate metal complexes: Circular dichroism, BSA-binding, antioxidant and cytotoxic activity. Polyhedron, v. 129, p. 214-221, JUN 17 2017. Web of Science Citations: 8.
TENORIO CLAVIJO, JUAN CARLOS; GUIMARAES, FREDDY FERNANDES; ELLENA, JAVIER; MARTINS, FELIPE TERRA. Isostructurality and the conformational role of the 2 `,3 `-moieties in the diversity of lamivudine crystal forms probed in halide salts. CrystEngComm, v. 17, n. 28, p. 5187-5194, 2015. Web of Science Citations: 6.
DA SILVA, CECILIA C. P.; PEPINO, REBEKA DE O.; DE MELO, CRISTIANE C.; TENORIO, JUAN C.; ELLENA, JAVIER. Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pK(a) Rule. Crystal Growth & Design, v. 14, n. 9, p. 4383-4393, SEP 2014. Web of Science Citations: 21.

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