Background: Euterpe oleracea Martius, popularly known as açaí, is a fruit rich in α-
tocopherols, fibers, lipids, mineral ions, and polyphenols. It is believed that the high content of polyphenols,
especially flavonoids, provides several health-promoting effects to the açaí fruit, including
anti-inflammatory, immunomodulatory, antinociceptive and antioxidant properties. Most of the
flavonoids are antioxidant molecules of plant origin that act as a trap for free radicals, reacting and
neutralizing them, thus offering perspectives in preventing oxidative damage.
Objective: In this study, we aim to perform an in silico evaluation of flavonoids present in the pulp
and the oil of Euterpe oleracea Martius, evaluating their potential to serve as antioxidant agents.
Methods: Firstly, we selected 16 flavonoids present in Euterpe oleracea Martius pulp and oil, and
then their physicochemical properties were analyzed concerning the Lipinski’s Rule of Five. Moreover,
we evaluated their pharmacokinetic properties using the QikProp module of the Schrödinger
software as well as their toxicity profile, using the DEREK software. Docking simulations, using
the GOLD 4.1 software, as well as pharmacophoric hypotheses calculation of molecules were also
Results: Flavonoids present in the açaí pulp including catechin, epicatechin, luteolin, chrisoeriol,
taxifolin, apigenin, dihydrokaempferol, isovitexin, and vitexin presented good oral bioavailability.
Regarding the pharmacokinetic properties, the compounds catechin, epicatechin, isovitexin, luteolin,
chrisoeriol, taxifolin, and isorhamnetin rutinoside presented the best results, besides high human
oral absorption. Regarding the prediction of toxicological properties, compounds isorhamnetin
rutinoside and rutin presented mutagenicity for hydroxynaphthalene or derivate, and regarding the
docking simulations, all the compounds investigated in this study presented key interactions with
the corresponding targets.
Conclusion: The flavonoids catechin, chrysoeriol, and taxifolin presented the best results according
to the evaluation conducted in this study. These computational results can be used as a theoretical
basis for future studies concerning the development of drug candidates, as well as to enlighten biological
tests in vitro and in vivo, which can contribute to the treatment of neurodegenerative diseases,
such as Alzheimer's disease, Parkinson's disease, and Huntington's disease.