ABSTRACT
The use of medicinal plants has been widely employed in the treatment of several diseases. Cecropia pachystachya Tréc. (Cecropiaceae), popularly known as “embaúba,” is a medicinal plant used for the treatment of asthma, cough, hypertension, diabetes, inflammation, bronchodilator effect, and as a cardiotonic, among other uses. The leaves have a bronchodilator activity and cardiovascular effect, it has cardiotonic and sedative actions, antioxidant properties, and anti-inflammatory and apoptotic activity. Some compounds have already been related such as chlorogenic acid, isoorientin, orientin, catechin, epicatechin, isoquercitrin, isovitexin, sitostero, α-amyrin, and ursolic; pomolic, oleanolic, and tormentic acids; and ethyl hexadecanoate, L-(+)-ascorbic acid-2,6-dihexadecanoate, (9E,12E)-octadec-9,12-dienoate, (Z)-octadec-9-enoate, ethyl octadecanoate, sitostenone, beccaridiol, lupeol, and syringaldehyde. That said, the aim of this work is to carry out the identification of chemical compounds present in the ethyl extract of C. pachystachya leaves and to verify the PreADMET properties and the interaction of these compounds with 5-LOX and α-1-antitrypsin enzymes through in silico tests. Initially, the extract was prepared with 99% ethanol, then this extract was analyzed by GC-MS to identify chemicals. Once these molecules were identified, their structures were subjected to predictive ADMET tests in silico and molecular docking tests with the target enzymes of chronic respiratory diseases (5-LOX and α-1-antitrypsin). Software such as Chimera version 1.15 and Autodock and Autodock Tools version 1.5.6 were used for the realization of the molecular docking calculus. In GC-MS analysis, a total of 62 compounds were identified, with the substances ethyl hexadecanoate (32), phytol (37), linoleic acid (42), tridec-2-inyl 2,2-dichloroacetate (43), and ethyl octadecanoate (45) showing the highest relative percentage area. ADMET properties were determined for each molecule, and all fit the parameters of the rule of five and can be classified as a drug. Among the molecular docking calculations, the complexes with linoleic acid and phytol showed better interaction energy values for the enzyme 5-LOX and α-1-antitrypsin, respectively. Thus, we have results of scientific relevance and the need for further tests (in vivo and/or in vitro) to prove in fact the therapeutic action of embaúba in chronic respiratory diseases.
