Avaliação in silico do potêncial broncodilatador de flavonoides e monoterpenos de dysphania ambrosioides L.; (Amaranthaceae)

Abstract

Conducting scientific research focused on investigating the underlying biological mechanisms that may justify the therapeutic properties attributed to plants by a population is of utmost importance for discovering new drugs. The dissemination of information about plant management and use for various purposes is facilitated by the botanical, cultural, and ethnic diversity present in a country. In Brazilian folk medicine, the uses of several plant species are reported. Studies show that the species Dysphania ambrosioides L., formerly known as Chenopodium ambrosioides L. and popularly called “Mastruz,” is traditionally used as a respiratory stimulant in the treatment of diseases such as bronchitis, asthma, and cough. Among the identified substances from D. ambrosioides, there are metabolites with recognized medicinal value belonging to the classes of monoterpenes and flavonoids, which are considered the main contributors to the species’ medicinal properties. In light of this, the present study aims to investigate the bronchodilator potential of secondary metabolites from D. ambrosioides using computational tools. The bronchial muscarinic receptor (4DAJ), one of the main responsible for signaling the contraction of the smooth muscles of the bronchi, was subjected to molecular docking tests with monoterpenes and flavonoids found in the specie studied. The results showed that all tested metabolites exhibited binding affinity for the 4DAJ receptor. It was observed that for monoterpenes interaction with the macromolecule occurred primarily through weak van der Waals and hydrophobic interactions. In contrast, flavonoids also interacted with the biomolecule via hydrogen bonds, resulting in increased stability in the formed complexes, with quercetin standing out (∆Gº = -9.1 kcal/mol). Therefore, it can be concluded that all tested monoterpenes and flavonoids have the potential to inhibit cell signaling for the contraction of bronchial smooth muscles, which may provide a possible explanation for the efficacy reported by the population in oral and inhalation use of the species in the treatment of diseases that cause airway obstruction.