Commonly used surfactants sodium dodecyl sulphate, cetylpyridinium chloride and sodium laureth sulphate and their effects on antioxidant defence system and oxidative stress indices in Cyprinus carpio L.: an integrated in silico and in vivo approach

Abstract

The present study evaluated the homology modelling, in silico prediction and characterization of Cyprinus carpio cytochrome P450, as well as molecular docking experiments between the modelled protein and the surfactants sodium dodecyl sulphate (SDS), sodium laureth sulphate (SLES) and cetylpyridinium chloride (CPC). Homology modelling of cytochrome P450 was performed using the best fit template structure. The structure was optimized with 3D refine, and the ultimate 3D structure was checked with PROCHEK and ERRATA. ExPASy's ProtParam was likewise used to analyse the modelled protein's physiochemical and stereochemical attributes. To establish the binding pattern of each ligand to the targeted protein and its effect on the overall protein conformation, molecular docking calculations and protein-ligand interactions were performed. Our in silico analysis revealed that hydrophobic interactions with the active site amino acid residues of cytochrome p450 were more prevalent than hydrogen bonds and salt bridges. The in vivo analysis exhibited that exposure of fish to sublethal concentrations (10% and 30% of 96 h LC₅₀) of SDS (0.34 and 1.02 mg/l), CPC (0.002 and 0.006 mg/l) and SLES (0.69 and 2.07 mg/l) at 15d, 30d and 45d adversely affected the oxidative stress and antioxidant enzymes (CAT, SOD, GST, GPx and MDA) in the liver of Cyprinus carpio. As a result, the study suggests that elicited oxidative stress, prompted by the induction of antioxidant enzymes activity, could be attributable to the stable binding of cytochrome P450 with SDS, CPC and SLES which ultimately leads to the evolution of antioxidant enzymes for its neutralization.

Keywords: Cyprinus carpio; Cytochrome P450; Homology modelling; Molecular docking; Oxidative stress.