Evaluation of the therapeutic potentials of natural compounds against Eimeria tenella hexokinase for poultry coccidiosis: bioinformatics and in-silico study

Eimeria tenella, the causative agent of coccidiosis infection, is primarily found in poultry intestines and is recognized by the formation of clotted, red droppings. It has been found that because chickens have developed a resistance to anticoccidial medications and vaccines, their use alone is no longer as effective. But as a result, researchers have been looking for different treatment approaches to manage this illness and natural products have emerged as interesting possibilities. We used binding energy studies and molecular dynamics modeling to determine the mechanistic inhibitory capability of 5 natural substances against hexokinase (HK). Comparing CPD4 (Zinc 000002111835) to other compounds, the results showed that it had the highest binding activity, with a total binding energy of -32 kcal/mol. The PRED method discovered key CPD4 moieties as well as a number of chemical interactions, including hydrogen bonds, pi-alkyl bonds and pi-anion bonds, that are important to its binding ability. As demonstrated by their consistent complementary interactions over the course of the simulation, PRO160, PHE159, SER158 and ILE240 were important contributors to CPD4's effective binding activity. We suggest CPD4 as a possible lead molecule based on this study in order to address the shortcomings of the available treatment choices and encourage more experimental research towards the development of anticoccidial medications.