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

Oladele Okunlola Felix; Joanna Mishael Success; Divine Uwanna Okon-Imeh; Kehinde Foluke Paul-Odeniran; Abiodun Olajide Peace; Babatunde Oluwafemi Adetuyi; Deborah Okunlola Darasimi; Oduro Kumi Ransford; Obiri Ankomah Philip; Kablan Nouoma Captain Cyrille; E S Soliman Mahmoud

doi:10.14719/pst.2972

Authors

Felix Oladele Okunlola Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Success Joanna Mishael Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Okon-Imeh Divine Uwanna Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Kehinde Foluke Paul-Odeniran Centre for Biomolecular Sciences, School of Pharmacy, University of Nottingham, Nottingham
Peace Abiodun Olajide Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Babatunde Oluwafemi Adetuyi Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Darasimi Deborah Okunlola Department of Natural Sciences (Biochemistry Option), Faculty of Pure and Applied Sciences, Precious Cornerstone University, Ibadan, Nigeria
Ransford Oduro Kumi Faculty of Health and Allied Sciences, Takoradi Technical University, Takoradi, Ghana
Philip Obiri Ankomah Faculty of Health and Allied Sciences, Takoradi Technical University, Takoradi, Ghana
Captain Cyrille Kablan Nouoma Molecular, Forensic and Research Laboratory, Pathology Division, 37 Military Hospital, Ghana Armed Forces
Mahmoud E S Soliman Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa

DOI:

https://doi.org/10.14719/pst.2972

Keywords:

Coccidiosis, hexokinase, natural compounds, binding residues, MM/ PBSA

Abstract

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.

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