Identificação de compostos bioativos nos extratos etanólico das raízes e folhas da Cecropia pachystachya Tréc. e estudos in silico preADMET e docagem molecular com as enzimas 5-LOX e α-1-antitripsina

Abstract

The medicinal plants are widely studied because their phytochemical compounds have a therapeutic potential for the treatment of various diseases. “ embaúba”, belongs to the Cecropiaceae family, and is used by the native population in the treatment of bronchitis, asthma, high blood pressure, fever, and as a diuretic. Its pharmacological actions such as anti-inflammatory, antioxidant, cardiotonic effect, sedative and others have been scientifically proven. Thus, the objective of this work is to identify bioactive compounds from ethanolic extracts of the roots and leaves of C. pachystachya (ERCP and EFCP), as well as to verify the affinity of these metabolites with the enzymes 5-Lipoxygenase (5-LOX) and α-1-antitrypsin through in silico tests. Isolation of the compounds from ERCP was performed by classical chromatography and identification was carried out using GC-MS, HPLC, Infrared (IR) and Nuclear Magnetic Resonance (NMR) techniques. After the identification and/or isolation of the bactive compounds, they were subjected to the in silico study that proceeded in performing PreADMET simulations and molecular docking calculations. The bioactive compounds identified were: L - (+) - ascorbic acid 2,6-dihexadecanoate, ethyl hexadecanoate, ethyl (9E,12E)-octadec-9,12-dienoate, ethyl (Z)-octadec-9-enoate, ethyl octadecanoate, phytol, linoleic acid and tridec-2-inyl 2,2-dichloroacetate by GC-MS; chlorogenic acid, catechin, epicatechin, syringaldehyde, coumaric acid by CLAE; β-sitosterol, sitostenone, beccaridiol, tormentic acid, lupeol, α- and β-amyrin by classical chromatography, IR, 1H and 13C NMR techniques. ADMET properties were determined for each bioactive compound. Beccaridiol showed better affinity for the 5-LOX enzyme and sitostenone showed better affinity for the α-1-antitrypsin enzyme. Thus, we have that the C. pachystachya studied presents a diverse range of secondary metabolites, and these showed relevant interactions with the enzymes 5-LOX and α-1-antitrypsin. Thus, we emphasize that the embaúba can be employed in in vivo experimental studies as a form of alternative treatment for chronic pulmonary diseases.