Caracterização química e atividades biológicas in vitro e in silico de Asemeia ovata (Polygalaceae)

Abstract

Polygalaceae family species are traditionally used in many regions of the world and because of this, research is being conducted to evaluate the biological activities, as well as phytochemicals aspects of these plants. In this way, the present study was to carry out the proposed chemical characterization and evaluation of biological activity in vitro of the extract and prediction of new biological activities in silico of the substances identified in Asemeia ovata (Polyagalaceae). The chemical characterization was made through previous phytochemical screening tests and fingerprint by HPLC-DAD. The isolation and identification of compounds was performed by classical chromatography techniques, HPLC-DAD and 1H and 13C NMR. The evaluation of the antioxidant activity in vitro was taken by Scavenging of DPPH free radical method, acetylcholinesterase activity by adapting the method of Ellman and Artemia salina lethality. The prediction of activity was made by tools for in silico target fishing, followed by docking the DOCK 6.7 program and evaluation of interaction profiles by Protein-Ligand Interaction server profiler. The chemical characterization showed that the extracts are rich in flavonoids and phenolic acids. It was possible to identify and quantify using HPLC-DAD substances: rutin, luteolin-7-O-glucoside, caffeic acid, p-coumaric acid and trans-ferulic acid. Moreover, it was possible to isolate the rutin substance, poligalen and a possible new alkaloid. The ethyl acetate extract was superior in the evaluation of in vitro activity with EC50 = 5.46 mg/mL for antioxidant activity, and LC50 = 71.91 mg/mL A. salina lethality. Acetylcholinesterase activity did not yield significant results (AChEIs% <20%). Tools for in silico target fishing allowed, through the ChemProt 2.0 and DRAR- CPI-servers, to select the molecular targets carbonic anhydrase 12 and epidermal growth factor receptor for routine; for luteolin-7-O-glucoside targets cotransporter 2 sodium / glucose and CDC42-activated protein kinase 1; poligalen to the target protein tyrosine kinase JAK2; and for caffeic acid, p-coumaric acid and trans-ferulic the best targets were epidermal growth factor receptor and Ras-related C3 botulinum toxin substrate 1, carbonic anhydrase 12 and Ornithine carbamoyltransferase, mitochondrial. This work provides new results for the species, both from a chemical and biological point of view, there is good prospects of study with interesting potential to be discovered.