ANTINEOPLASTIC POTENTIAL OF CHEMICAL COMPOUNDS FROM MANGABEIRA (HANCORNIA SPECIOSA GOMES): AN IN SILICO APPROACH FOCUSING ON BREAST CANCER TREATMENT

Abstract

Hancornia speciosa GOMES is a Cerrado species widely used in food production, and because it presents several active compounds, the identification of potential candidates in the treatment of diseases is one of the most used approaches in drug research and development. The aim of the study was to perform a virtual screening of active compounds from the species H. speciosa to evaluate in silico the antitumor potential in the treatment of breast cancer. In this study the focus was to investigate biocompounds found in the leaves, therefore the databases Sciencedirect and Pubmed were consulted, using the descriptors "Hancornia speciosa" AND compounds AND leaves. The in silico methods used were SwissADME, Protox Prediction II, Pass online, Swiss Target Prediciton and GOLD 5.3.0. Among the 37 compounds found, 6 were classified as druglikeness and showed high uptake in the in silico screening. Quercetin was the compound that showed the highest active probability of presenting antineoplastic effect (Pa= 0.797). The enzyme 17 beta dehydrogenase type 1 (17β-HSD 1) was selected for molecular interaction with this compound, in which it showed interactions with the amino acid residues His221 (histidine), Ser142 (serine), Ser222, Glu144 (glutamate), Glu282, Gly144 (glycine), Gly186, tyrosine (Tyr218), Cys185 (cysteine), Val225 (valine), Leu149 (leucine) and Pro187 (proline). The interactions were similar to those found with estrone (E1), the natural substrate of the enzyme, mainly with the residue His221, reported to have a fundamental role in the affinity with the active site. The results found may open perspectives on studies associated with antitumor activity of compounds identified in extracts of the species H. speciosa.