Cecropia pachystachya Trécul: identification, isolation of secondary metabolites, in silico study of toxicological evaluation and interaction with the enzymes 5-LOX and α-1-antitrypsin.

Description

Medicinal plants are widely studied because their phytochemical compounds have therapeutic potential for the treatment of several diseases. Cecropia pachystachya Tréc., popularly known as 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, and sedative, among others, have already been scientifically proven. With this, the objective of this work is to isolate and identify bioactive compounds from the ethanolic extract of C. pachystachya roots (ERCP), 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 and/or identification were performed using GC-MS, HPLC, Infrared (IR) and Nuclear Magnetic Resonance (NMR) techniques. After the identification and/or isolation of the active compounds, they were subjected to the in silico study that proceeded in performing PreADMET simulations and molecular docking calculations. The bioactive compounds identified were 1-(+)-ascorbic acid 2,6-dihexadecanoate, ethyl hexadecanoate, ethyl (9E,12E)-octadec-9,12-dienoate, ethyl (Z)-octadec-9-enoate and ethyl octadecanoate by GC-MS; chlorogenic acid, catechin, epicatechin, syringaldehyde by HPLC; β-sitosterol, sitostenone, beccaridiol, tormentic acid, lupeol, α- and β-amyrin by classical chromatography, IR, 1H and 13C NMR techniques. The ADMET (Absorption, Distribution, Metabolization, Excretion and Toxicity) properties were determined for each bioactive compound. Tormentic acid showed a better affinity for the 5-LOX enzyme while sitostenone demonstrated a better affinity for the α-1-antitrypsin enzyme. Here, we report a diverse range of secondary metabolites isolated from C. pachystachya that showed relevant interactions with the enzymes 5-LOX and α-1-antitrypsin. Thus, “embaúba” can de employed in in vivo experimental studies as a form of alternative treatment for chronic lung diseases.

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