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The potential of natural products in mitigating infections and diseases are being considered lately. Herein, via  in silico  methods, we report the possible molecular mechanism of mangiferin (isolated from the fruit, peel, bark and leaves of mango tree) and its derivatives in inhibiting  Eimeria tenella  hexokinase. We evaluated the binding affinity of these inhibitors to the glucose binding site of  Et HK and thereafter proceeded to molecular dynamics simulation. The Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) reveals that three of the derivatives (CPAMM, MxPAMM and NAMM) had better total binding free energy than mangiferin. The ADMET and physicochemical properties assessed shows that inhibitors also hold a potential to be drug-likely. Finally, in mediating their inhibitory potentials, the ligands stabilize both the global and local structures of the protein. This study provides a theoretical premise on which the anti-coccidial propensities of mangiferin most especially its derivatives can be investigate  in vitro  and  in vivo . Communicated by Ramaswamy H. Sarma

“Mango in all her majesty”—the potential of mangiferin and its analogues in the inhibition of Eimeria tenella hexokinase—a computational approach