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Photosensitizer drug deliver optimization via density functional theory

Grant number: 12/21211-7
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Effective date (Start): January 01, 2013
Effective date (End): December 31, 2013
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Principal Investigator:Priscila Pereira Fávero
Grantee:Neila Cristina Fonseca Machado
Host Institution: Instituto de Pesquisa e Desenvolvimento (IP&D). Universidade do Vale do Paraíba (UNIVAP). São José dos Campos , SP, Brazil


Modeling a real system is a necessary methodology to predict a highly complex phenomenon. Because computational tools have been developed recently, there is a discrepancy between the number of papers devoted to experimental and computational simulations. Investigations in Photodynamic Therapy also trend to be essentially experimental and clinical. Such assays consume a long time in the laboratory materials and reagents and require animals tests. Therefore, the aim of this project is to assist the optimization of photosensitive drugs via computational modeling in order to guide the experiments minimizing the number of photosensitizers to be tested. Under this project, the modeling is done by simulating the properties of drugs designed for Photodynamic Therapy. The results of the computational tests and calculations via first principles will give us the ability to select which of the variations of these drugs is the most efficient. Subsequently, the drug will be attached to a gold nanoparticle functionalized with membrane protein which facilitates the entrance into the tumor cell via endocytosis. This protein, EGF promotes specificity to tumor cells in some breast cancers, as the receptor for this protein has a higher expression in cells of this type. For this project, we have a complete infrastructure. (AU)

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