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* 1, 2 , 3 , 3 , 4 , 3, 5 , 3 , 3, 6
1  Postgraduate Program in Bioactive Natural and Synthetic Products, Federal University of Paraíba, Castelo Branco - João Pessoa - Brazil.
2  Postgraduate Program in Chemistry - Federal Rural University of Pernambuco - UFRPE - Recife - PE.
3  Federal University of Paraíba, Health Sci. Center, 50670-910, João Pessoa, PB, Brazil
4  Specialization Course in Aesthetics and Cosmetics - Integrated Center for Technology and Research - CINTEP, Rua Deputado Geraldo Mariz, 849, Tambauzinho, João Pessoa - PB, CEP 58042-060
5  Molecular Modeling Laboratory, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA
6  Teaching and Research Management - University Hospital, Federal University of Paraíba, João Pessoa, PB, Brazil


Retinoblastoma is a pediatric malignant tumor, common in children up to 5 years old. It is a disease commonly developed from retinoblasts, therefore the eye presents as the primary symptom leukocoria (white reflex that occurs when the retina is exposed) to this signal occurs due to displacement of the retina caused by tumor growth. The disease can affect only one eye (unilateral) or both eyes (bilateral). Depending on the region in which the tumor develops, the optic nerve and CNS may be compromised. Phenylpropanoids are widely studied anti-tumor bioactives in medicinal chemistry, which are present in several studies with good results against brain, breast, prostate and other tumors. This research aims to present, through in silico tools, bioactive with antitumor profile for retinoblastoma of 3,4,5-trihydroxycinnamic acid derivatives. For this, 128 derivatives were designed in ChemAxon © Marvin Sketch 18.21 program to obtain their 2D structures, then were imported into HyperChemTM 8.0.6 program (RMS 0.1kcal.mol-1 in 600 cycles) for the structures to have their structures. energies minimized by molecular mechanics (MM +) and semi-empirical method (AM1). A prediction model of biological activity was performed by the KNIME Analytics Platform 3.6, using molecules contained in the chemical structure database (ChEMBL, with known IC50 for proteins involved with the disease. Thus, other pharmaco-chemical parameters were also analyzed, such as ligand-receptor interaction through molecular docking, absorption rate, cytotoxicity risk prediction and CPCA chemometric analysis in the Volsurf + program to identify the molecular characteristics that best explain antitumor action. . We concluded that it was possible to elect 10 promising bioactive derivatives from the series worked in this research.

Keywords: retinoblastoma. tumor. molecular docking. Virtual screening. in silico