Estudo in Silico do potencial farmacológico de derivados do Cardanol isolado da casca da Castanha de Caju

Abstract

The cashew tree, a plant native to Brazil whose pseudo fruit is the cashew and the cashew nut, has great commercial value. What little is known is that an oil called cashew nut shell liquid (CNSL) is extracted from the cashew nut shell, and in this oil numerous phenolic substances are present, including cardanol. The purification of cardanol from technical can be performed in several ways, such as column chromatography, the method chosen for this work. The activities carried out in this project were the purification of cardanol from technical CNSL and the in silico evaluation of cardanol and cardanol derivatives isolated from the CNSL. Based on molecular doocking and in silico studies, new bioactive molecules were proposed as it is an approach that has proven to be an efficient tool for the pharmaceutical industry. Sixteen molecules, cardanol and derivatives, were docked with molecular anchorage in target macromolecules such as acetylcholinesterase, glyceraldehyde-3-phosphate and seritoninergic receptor 5-hydroxytryptamine, in order to assess how compatible certain molecules are with the target or enzymatic site in terms of binding energy. The most promising structures were selected to carry out the molecular dynamics calculation, which was the case of (8(3-hydroxyphenyl)octanoyl)tyrosine, synthesis attempts were also carried out whose synthetic route was presented in this work. The results of docking and molecular dynamics allow further studies of the most promising molecules for synthesis, evaluation of biological activity and studies on possible drugs. Keywords: In silico, Cardanol, molecular docking.