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NETWORK OF POSSIBLE TARGETS WITH CLINICAL-PHARMACOLOGICAL POTENTIAL AROUND THE COMPOUNDS IDENTIFIED IN SYZYGIUM CUMINI

NETWORK OF POSSIBLE TARGETS WITH CLINICAL-PHARMACOLOGICAL POTENTIAL AROUND THE COMPOUNDS IDENTIFIED IN SYZYGIUM CUMINI

Victor Hugo Oliveira de Andrade, Heitor Cappato Guerra Silva and Foued Salmen Espindola

Originally from Asia, Syzygium cumini is part of the Myrtaceae family and is currently part of the Brazilian Cerrado. This plant is gaining notoriety through the potential clinical-pharmacological effects of extracts made from its parts and compounds identified in its composition. A comparative analysis of the 2D and 3D structure of the compounds allows its chemical association with possible biological targets involved in metabolic pathways related to diseases. Besides, an investigation of the relationship between the targets helps to elucidate some functions to establish a priority for the compounds according to the degree of involvement in metabolic pathways. To enhance the biodiversity of the Cerrado and present a range of biotechnologically interesting S. cumini compounds, the molecular structures of the compounds were collected in the Pubchem database and prepared in the molecular modeling software VIDA 4.4.0. These compounds were inserted in the Swisstargetprediction platform, which searches 2D and 3D similarity targets from a small molecule. The interaction between the targets was analyzed in the STRING 11.0 platform and the degree of involvement with the metabolic pathways included in the DAVID 6.8 platform. As a result, a network of interactions was prepared with the help of the Cytoscape 3.8.0 software, thus gathering valuable information for potential drug research. The results of the correlations made between the compounds and the metabolic pathways indicated influence in diseases such as lung cancer, bladder and breast cancer, chronic obstructive pulmonary disease, and among others. This work will facilitate the evolution of studies involving these diseases and will also provoke the search for new effects for the extracts made from the parts of S. cumini.