Avaliação in vitro e in silico das atividades inibidoras de urease e de acetilcolinesterase de chás comercializados em sachês

Abstract

Functional foods have been widely used because they have several properties beneficial to human health. Teas, for example, have several pharmacological properties, such as indicative for the treatment of peptic ulcer caused by Helicobacter pylori and Alzheimer's disease. The mechanism of action of these teas involves the inhibition of urease enzymes, used as a survival mechanism by H. pylori, and acetylcholinesterase, which ends the cholinergic synapse process, hydrolyzing the neurotransmitter acetylcholine, whose non-functionality affects communication between neurons. In this context, the present study aimed to evaluate in vitro and in silico the urease and acetylcholinesterase inhibitory activities of teas commercialized in sachets. For this, eight types of tea in sachets were used {black tea (Camellia sinensis), fennel (Pimpinella anisum), green tea (Camellia sinensis), mint (Mentha spicata), bilberry (Peumus boldus), chamomile (Matricaria chamomilla), lemongrass (Melissa officinalis), mate tea (Ilex paraguariensis)}, whose infusions were subjected to in vitro tests, based on spectrophotometric analyzes, which allowed to evaluate the inhibition potential of urease and acetylcholinesterase enzymes. It was observed that, among the evaluated teas, the black and green teas (Camelia sinensis) and mate (Ilex paraguariensis) presented a percentage of inhibition of the urease enzyme of 91.68, 84.75 and 83.32% and of acetylcholinesterase of 28.84, 27.74 and 34.45%, respectively. For the in silico study, 30 bioactive compounds, indicated in the literature, were used, which appear frequently in the three teas that showed potential for enzymatic inhibition in in vitro studies. It was observed that: 16 of the evaluated substances have adequate molecular properties for the oral bioavailability process; for 11 of the evaluated substances there is a prediction of bioactivities, such as that of enzyme inhibitor; most of the substances evaluated show positive results for absorption in the human intestine and negative for inhibition of cytochrome P450 isoforms, carcinogenicity and mutagenicity. In molecular docking studies, it was observed that: (i) 13 of the substances evaluated interact at the active site of the enzyme urease, with emphasis on the substances quercetin, caffeic acid and ursolic acid; (ii) nine substances with potential to inhibit acetylcholinesterase enzyme. The results obtained allowed to define three teas with potential to inhibit urease and acetylcholinesterase, as well as to understand what types of substances are involved with these bioactivities.