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Theoretical study of porphyrins, phthalocyanines and CHLORINES with enphasis for use in photodynamic therapy

Grant number: 10/19790-3
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): August 01, 2011
Effective date (End): April 30, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Paula Homem-de-Mello
Grantee:Fernanda Bettanin
Home Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil


Porphyrins, chlorins and phthalocyanines have been studied in many fields such as chemistry, medicine and industry because they present a wide variety of coordination, high redox capacity and a system of À-electron conjugation. They can be applied in solar cells, optical sensors, semiconductors and catalysis. This project aims to study, by means of quantum chemistry calculations, this group of molecules and derivatives, free-based and coordinated to different metals in order to understand and optimize their application in photodynamic therapy. (AU)

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Scientific publications (5)
(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)
BETTANIN, FERNANDA; JURINOVICH, SANDRO; CAPRASECCA, STEFANO; MENNUCCI, BENEDETTA; HOMEM-DE-MELLO, PAULA. A quantum chemical investigation of the solvatochromism of a cross ark phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 344, p. 42-48, JUL 1 2017. Web of Science Citations: 1.
BETTANIN, FERNANDA; ANTONIO, FELIPE C. T.; HONORIO, KATHIA M.; HOMEM-DE-MELLO, PAULA. Quantum-chemistry descriptors for photosensitizers based on macrocycles. CHEMICAL BIOLOGY & DRUG DESIGN, v. 89, n. 2, p. 207-220, FEB 2017. Web of Science Citations: 4.
BUCK, SUELEN T. G.; BETTANIN, FERNANDA; ORESTES, EDNILSON; HOMEM-DE-MELLO, PAULA; IMASATO, HIDETAKE; VIANA, ROMMEL B.; PERUSSI, JANICE R.; DA SILVA, ALBERICO B. F. Photodynamic Efficiency of Xanthene Dyes and Their Phototoxicity against a Carcinoma Cell Line: A Computational and Experimental Study. JOURNAL OF CHEMISTRY, 2017. Web of Science Citations: 5.
BETTANIN, FERNANDA; DE CARVALHO FONTINELLES, TANCREDO AUGUSTO; MACIEL, CLEITON DOMINGOS; DIAS, LUIS GUSTAVO; COUTINHO-NETO, MAURICIO DOMINGUES; HOMEM-DE-MELLO, PAULA. Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics. THEORETICAL CHEMISTRY ACCOUNTS, v. 134, n. 12 NOV 20 2015. Web of Science Citations: 6.
DE FARIA, PRISCILA A.; BETTANIN, FERNANDA; CUNHA, RODRIGO L. O. R.; PAREDES-GAMERO, EDGAR J.; HOMEM-DE-MELLO, PAULA; NANTES, ISELI L.; RODRIGUES, TIAGO. Cytotoxicity of phenothiazine derivatives associated with mitochondrial dysfunction: A structure-activity investigation. Toxicology, v. 330, p. 44-54, APR 1 2015. Web of Science Citations: 16.

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