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Solid-state characterization of anticonvulsant and antidepressant phamaceutical compounds: Design of new crystal forms.

Grant number: 12/05616-7
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): July 01, 2012
Effective date (End): September 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Javier Alcides Ellena
Grantee:Paulo de Sousa Carvalho Júnior
Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated scholarship(s):14/12429-4 - Development, evaluation and characterization of new solid phases of selective serotonin reuptake inhibitors, BE.EP.DR
Associated research project(s): 13/10368-5


Active Pharmaceutical Ingredient exhibits different crystal form. The design and characterization of this new configuration is an important research line improves by the pharmaceutical industry for the solution of problems related with the quality and developing of medicaments. Active Pharmaceutical Ingredient can exhibits different crystal form. The new polymorph shows different chemistry, conformation or supramolecular aspects and diverse physic-chemistry properties, such case, eliminate the unwanted properties pharmacokinetic. Many pharmaceutical compound used in depress and epilepsy treatment show inconveniences characteristic, mainly with the solubility and bioavailability. The present proposal research aims at to design and solid-state characterization of new crystal forms of bound drugs in the therapy of this disease. The main pharmaceutical compounds are: Oxcarbazepine, Amitriptyline, Phenobarbital, Valproic acid, Fluoxetine and Paroxetine. They will be re-crystallized to elaborate modification crystalline with appropriate pharmacokinetic properties when comparison with the pure form found in medicament. These procedures involve the choice of solvents, co-cristalizante agent, temperature, pressure for the crystallization system. Additionally, the project propose the wide characterization of new crystal using other aspects of the structural analysis such as X-ray diffraction, powder diffraction, Molecular Modeling , IR and UV spectroscopy, Differential scanning calorimetric and solubility.

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Scientific publications (14)
(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)
DE MELO, CRISTIANE C.; CARVALHO, JR., PAULO DE SOUSA; DINIZ, LUAN F.; D'VRIES, RICHARD F.; AYALA, ALEJANDRO P.; ELLENA, JAVIER. Supramolecular synthesis and thermochemical investigations of pharmaceutical inorganic isoniazid salts. CrystEngComm, v. 18, n. 34, p. 6378-6388, . (12/05616-7, 15/25694-0)
CARVALHO, JR., PAULO S.; ELLENA, JAVIER; YUFIT, DMITRY S.; HOWARD, JUDITH A. K.. Rare Case of Polymorphism in a Racemic Fluoxetine Nitrate Salt: Phase Behavior and Relative Stability. Crystal Growth & Design, v. 16, n. 7, p. 3875-3883, . (12/05616-7, 14/12429-4)
DINIZ, LUAN F.; CARVALHO, JR., PAULO S.; DE MELO, CRISTIANE C.; ELLENA, JAVIER. Reducing the Hygroscopicity of the Anti-Tuberculosis Drug (S,S)-Ethambutol Using Multicomponent Crystal Forms. Crystal Growth & Design, v. 17, n. 5, p. 2622-2630, . (12/05616-7, 15/25694-0)
DINIZ, LUAN F.; SOUZA, MATHEUS S.; CARVALHO, JR., PAULO S.; DA SILVA, CECILIA C. P.; D'VRIES, RICHARD F.; ELLENA, JAVIER. Novel Isoniazid cocrystals with aromatic carboxylic acids: Crystal engineering, spectroscopy and thermochemical investigations. Journal of Molecular Structure, v. 1153, p. 58-68, . (12/05616-7, 15/25694-0)
DINIZ, LUAN F.; CARVALHO, JR., PAULO S.; DE MELO, CRISTIANE C.; ELLENA, JAVIER. Development of a salt drug with improved solubility: Ethionamide nitrate. Journal of Molecular Structure, v. 1137, p. 119-125, . (15/25694-0, 12/05616-7)
CARVALHO JR, PAULO DE S.; DINIZ, LUAN F.; DA SILVA, GELSON T. S. T.; COUTINHO, NAYARA DANTAS; DOS SANTOS, PRISCILA GOMES; CARVALHO-SILVA, VALTER HENRIQUE; RIBEIRO, CAUE; ELLENA, JAVIER. Amino-Imino Tautomerism in the Salt Formation of Albendazole: Hydrobromide and Nitrate Salts. Crystal Growth & Design, v. 21, n. 2, p. 1122-1135, . (16/09198-6, 12/05616-7)
DE ALMEIDA, LEONARDO R.; CARVALHO, JR., PAULO S.; NAPOLITANO, HAMILTON B.; OLIVEIRA, SOLEMAR S.; CAMARGO, ADEMIR J.; FIGUEREDO, ANDREZA S.; DE AQUINO, GILBERTO L. B.; CARVALHO-SILVA, VALTER H.. Contribution of Directional. Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural Investigation of C17H17N3O2 Azine. Crystal Growth & Design, v. 17, n. 10, p. 5145-5153, . (12/05616-7)
CARVALHO, JR., PAULO S.; DE MELO, CRISTIANE C.; AYALA, ALEJANDRO P.; ELLENA, JAVIER. X-Ray diffraction, spectroscopy and thermochemical characterization of the pharmaceutical paroxetine nitrate salt. Journal of Molecular Structure, v. 1118, p. 288-292, . (12/05616-7)
CARVALHO, JR., PAULO S.; DINIZ, LUAN F.; TENORIO, JUAN C.; SOUZA, MATHEUS S.; FRANCO, CHRIS H. J.; RIAL, RAFAEL C.; WARSZAWSKI DE OLIVEIRA, KARLA REGINA; NAZARIO, CARLOS E. D.; ELLENA, JAVIER. Pharmaceutical paroxetine-based organic salts of carboxylic acids with optimized properties: the identification and characterization of potential novel API solid forms. CrystEngComm, v. 21, n. 24, p. 3668-3678, . (16/08823-4, 12/05616-7, 15/25694-0)
FAUDONE, SONIA N.; PASCHOAL, ALEXANDRE R.; CARVALHO JR, PAULO S.; ELLENA, JAVIER; MARTINS, FELIPE TERRA; CUFFINI, SILVIA L.; AYALA, ALEJANDRO P.; SPERANDEO, NORMA R.. X-ray diffraction, vibrational and thermal study of dibenzazepinodione, a pharmacopeial impurity of oxcarbazepine. Journal of Molecular Structure, v. 1182, p. 204-212, . (12/05616-7)
CARVALHO, JR., PAULO S.; ALMEIDA, LEONARDO R.; ARAUJO NETO, JOAO H.; MEDINA, ANA CAROLINA Q. D.; MENEZES, ANTONIO C. S.; SOUSA, JOSE. F.; OLIVEIRA, SOLEMAR S.; CAMARGO, ADEMIR J.; NAPOLITANO, HAMILTON B.. Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid. PLoS One, v. 11, n. 6, . (12/05616-7)
DINIZ, LUAN F.; SOUZA, MATHEUS S.; CARVALHO, JR., PAULO S.; CORREA, CHARLANE C.; ELLENA, JAVIER. Modulating the water solubility and thermal stability of the anti-tuberculosis drug Isoniazid via multicomponent crystal formation. Journal of Molecular Structure, v. 1171, p. 223-232, . (15/25694-0, 12/05616-7)
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, . (12/05616-7, 13/07581-9)
CARVALHO, JR., PAULO S.; DE MELO, CRISTIANE C.; AYALA, ALEJANDRO P.; DA SILVA, CECILIA C. P.; ELLENA, JAVIER. Reversible Solid-State Hydration/Dehydration of Paroxetine HBr Hemihydrate: Structural and Thermochemical Studies. Crystal Growth & Design, v. 16, n. 3, p. 1543-1549, . (12/05616-7)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
CARVALHO JÚNIOR, Paulo de Sousa. Pharmaceutical salts of the antidepressants Paroxetine and Fluoxetine, selective serotonin reuptake inhibitors: crystal engineering, solid-state characterization and thermodynamic aspects. 2016. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Física de São Carlos (IFSC/BT) São Carlos.

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