Computational study of interaction between CYP319A1 and Organophosphates in the Cattle Tick, Rhipicephalus MicroplusDownload PDF
Molecular docking is a key tool to determine the interactions between proteins and ligand molecules. Here we report the interaction between organophosphates, organic esters of phosphoric acid and CYP319A1 cytochrome P450, CYP319A1 present in Rhipicephalus microplus. CYP319A1 sequence analysis was performed with the help of different computational tools and then modelled using Phyre2 web portal. Protein modelling involved the construction of 3D structure of the protein and further validation using SAVES sever. The modelled structure was docked with different acaricides such as coumaphos, cyclophos and diazonin using Glide software in Schrodinger Software package. The results obtained from this in silico studies will lead to a better understanding of the binding efficacy of the protein towards ligand molecules.
Keywords: Rhipicephalus microplus, Organophosphates, Cytochrome P450, Homology modeling, docking