Estudo in silico dos Constituintes do Mel da Aroeira (Astronium urundeuva) e Capacidade de Interação com a Proteinase GP63 da Leishmaniose

Abstract

Neglected tropical diseases represent a significant source of morbidity and mortality in devel oping countries, representing a global health challenge. Honey produced by bees is an organic food, composed of a mixture rich in nutrients, such as carbohydrates, amino acids, fatty acids, enzymes, minerals and vitamins. Depending on flowering, honey may contain phenolic com pounds, flavorings and flavonoids, which may exhibit biological activities. In this in silico study on the constituents of mastic honey (Astronium urundeuva), we sought to predict the physico chemical, pharmacokinetic and toxicological properties, considering the interaction capacity of the constituents with the GP63 receptor, from Leishmaniasis. To this end, a systematic review of the literature was carried out and the molecular structures of the constituents were obtained, predicting ADMET properties and evaluating the binding affinity with molecular docking. Thus, information was obtained on the in silico physicochemical and pharmacological proper ties of the identified compounds, highlighting the potential biological activity for the treatment of Leishmaniasis, through the ability to interact with the GP63 protease. This focus will enable new investigations and therapeutic advances in the area.