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

Abstract

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 EtHK 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

Keywords:

• Eimeria tenella
• coccidiosis
• mangiferin
• hexokinase
• ADMET
• MM/PBSA

Acknowledgement

We acknowledge Centre for High Performance Computing (CHPC), Cape Town, South Africa for access to computational resources.

Disclosure statement

The authors declare no competing interest.

Funding

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

Authors contribution

KFP-O- Investigation, formal analysis and writing-original draft. POO- Conceptualization, formal analysis and writing-original draft and supervision. IOA- Writing- Review and editing. HK - Writing- Review and editing.

Data availability statement

All material and data not contained in the manuscript are made available in the supplementary file.