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The purpose of this work is to evaluate the homology modeling,  in silico  prediction, and characterization of somatotropin and erythropoietin from  Cyprinus carpio  as well as molecular docking and simulation experiments between the modeled proteins and surfactants sodium dodecyl sulfate (SDS), sodium laureth sulfate (SLES) and cetylpyridinium chloride (CPC). Using the best fit template structure, homology modeling of somatotropin and erythropoietin of  Cyprinus carpio  respectively was conducted. The model structures were improved further with 3Drefine, and the final 3D structures were verified with PROCHEK, ERRATA and ProQ. The physiochemical, as well as the stereochemical parameters of the modeled proteins, were evaluated using ExPASy's ProtParam. Molecular docking calculations, protein-ligand interactions, and protein flexibility analysis were carried out to determine the binding pattern of each ligand to the targeted proteins and their effect on the overall proteins’ conformation. Our  in silico  analysis showed that hydrophobic interactions with the active site amino acid residues of the modeled proteins (somatotropin and erythropoietin) were more prevalent than hydrogen bonds and salt bridges that affect the flexibility and stability of the somatotropin and erythropoietin as revealed from our protein flexibility analysis. The  in vivo  analysis showed that sublethal concentrations of SDS, SLES, and CPC negatively affected the growth and hematological parameters of  Cyprinus carpio . Hence, it may be inferred from the study that the alterations in the flexibility of somatotropin and erythropoietin of  Cyprinus carpio  upon addition of SDS, CPC and SLES might be attributable to the reduction in growth and hematological parameters.

toxicology mechanisms and methods

An integrated  in silico  and  in vivo  approach to determine the effects of three commonly used surfactants sodium dodecyl sulphate, cetylpyridinium chloride and sodium laureth sulphate on growth rate and hematology in  Cyprinus carpio L