Abstract
Human African trypanosomiasis is an endemic infectious disease caused by
via the bite of tsetse-fly. Most of the drugs used for the treatment, e.g., Suramin, have shown several problems, including the high level of toxicity. Accordingly, the discovery of anti-trypanosomal drugs from natural sources has become an urgent requirement. In our previous study on the anti-trypanosomal potential of
species,
displayed significant anti-trypanosomal activity. Therefore, a phytochemical investigation of the methanolic extract of
was carried out. Twelve compounds, including two triterpenes (
,
); one sterol-glucoside (
); three ellagic acid derivatives (
,
,
); three gallic acid derivatives (
,
,
); and three flavonoids (
,
,
), were isolated. The structures of isolated compounds were determined through different spectroscopic techniques. Compound (
) was obtained for the first time from genus
while all other compounds except compound (
), were firstly reported in
. Consequently, an in silico study was used to estimate the anti-trypanosomal activity of the isolated compounds. Several compounds displayed interesting activity where 1,6-di-
-galloyl-d-glucose (
) appeared as the most potent inhibitor of trypanosomal phosphofructokinase (PFK). Moreover, molecular dynamics (MD) simulations and ADMET calculations were performed for 1,6-di-
-galloyl-d-glucose. In conclusion, 1,6-di-
-galloyl-d-glucose revealed high binding free energy as well as desirable molecular dynamics and pharmacokinetic properties; therefore, it could be suggested for further in vitro and in vivo studies for trypanosomiasis.