Drug Target Identification and Inhibition of Aeromonas salmonicida Cytochrome Oxidase in the Treatment of Furunculosis Infected Clarias gariepnus
Journal Title: Advance Research Journal of Multidisciplinary Discoveries - Year 2018, Vol 29, Issue 29
Abstract
Background: Fishes are susceptible to a wide variety of bacterial pathogens. Many of these bacteria capable of causing diseases are considered to be saprophytic in nature. These bacteria only become pathogens when fishes are physiologically unbalanced, nutritionally deficient, or there are other stressors, i.e., poor water quality, overstocking, which allow opportunistic bacterial infections to proceed. Furuncles classically are described as a dark, raised tumefaction involving the skin, subcutis and underlying skeletal musculature. These lesions will ulcerate and drain a serosanguinous fluid. These lesions develop from the localization of Aeromonas salmonicida bacteria in the muscle or skin. The lesion histologically is characterized by marked necrosis of the skin, subcutis and skeletal muscle with mild to minimal acute inflammatory infiltrates in the acute stage.Materials and Methods: A molecular docking study was carried out on five structurally diverse isolated clover compounds against Aeromonas salmonicida cytochrome oxidase, using the Autodock Vina software. The Swiss Model server was utilized in the 3D structure modelling of the cytochrome oxidase enzyme and extensive structure activity relationship study was also carried out on these molecules using the SwissADME. The isolated compounds from clover were designed using the ChemAxon software. The scoring function (empirical binding free energy) was used in the estimation of the inhibitory activity of the protein-ligand complex.Results: The binding energy of acetyleugenol, furfural, gallic acid, methyl-n-amyl ketone, oleanolic acid, rhamnetin, sesquiterpene lactone and vanillin were -6.8, -4.6, -6.1, -4.6, -10.2, -9.4, -8.4 and -5.7Kcal/mol respectively. The low values (negative) of free binding energies displayed by the bioactive components of clover means that they show a high level of antibacterial activity. All compounds except the oleanolic acid violated none of the lipinski’s rule of 5 which makes them druglike.Conclusion: The results from the in-silico pharmacokinetics and molecular docking clearly indicated that the rhamnetin substituent may be a better antibacterial agent, having exhibited a good binding affinity with the Aeromonas salmonicida cytochrome oxidase and also showed good druglikeness characteristics. Laboratory synthesis and pre-clinical studies of the rhamnetin component with Aeromonas salmonicida cytochrome oxidase is recommended in order to confirm its potentials as a better antibacterial agent than the other compounds isolated from clover.
Authors and Affiliations
Parker Elijah Joshua, Chinedu Ifeanyi Atama, Olanrewaju Ayodeji Durojaye, Samuel Cosmas, Collins Arthur Difa
Keywords
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