Antianaemic Potential of <i>Flavonoids</i> from <i>Ajwa Date Fruits</i>: An <i>In Silico</i> Study

Abstract

Iron deficiency anemia (IDA) is a hematologic disease that can occur in all age groups. Globally, it is estimated that 29-43% of women of  child bearing age (15 – 49 years) are affected by anaemia. A majority of those affected are pregnant women and adolescent girls.  Erythropoietin (EPO) is currently being used as one of the biomarkers of anemia. This study aimed to predict the antianaemic potential of  flavonoids extracted from Ajwa Date Fruit through molecular docking. The in silico study was done using Autodock Vina software with  VegaZZ, PyMOL, and BIOVIA Discovery Studio programs to create visual profiles of EPO native ligand together with six test compounds;  Flavocommelin, Complanatuside, Isoschaftoside, Kaempferol-3-O-gentiobioside, Kaempferol-3-O-rutinuside, and Spinosin.  Pharmacokinetic predictions were done using the pkCSM approach. Post-docking analyses such as binding affinities and pharmacokinetic predictionsshowed that the flavonoid compounds have high binding free energy, similar to standard therapeutic agent (iron, Fe), and  exhibited excellent pharmacokinetic profile. The flavonoid complanatuside (4-(2- Hydroxyethyl -1- piperazine ethanesulfonic acid) had the  best binding affinity with docking score of -5.01 kcal/mol (371.11%), which was comparable to the docking score of the positive  control ligand (Fe) (-4.37 kcal/mol). The root mean square deviation (RMSD) values for EPO were 0.710 Å, 0.300 Å, and 2.007 Å. Therefore,  flavonoids from Ajwa date fruits especially complanatuside have the potential to be used as natural compounds for the treatment of iron  deficiency anaemia.