Prediction of the Ligands of the CYP9e Subfamily of Ant Cytochrome P450 with the ChEBI Ontologies of Chemical and Biological Characteristics

Cytochromes P450 are involved in the metabolism of various endogenous and exogenous compounds, and their role in the detoxification of xenobiotics has been extensively studied. CYP9e, one of the subfamilies of cytochromes P450, whose functions have been poorly studied, is amplified in the black garden ant Lasius niger. We have performed molecular modeling of 23 proteins of this family belonging to L. niger and other ant species, as well as molecular docking and virtual screening of suspected ligands. The substances used as ligands have been annotated with ChEBI ontologies to predict the chemical and biological properties of molecules forming complexes with CYP9e of ants. It has been shown that, among the ligands forming energetically favorable complexes, ChEBI ontologies of mycotoxins, phytotoxins, steroids, glycosides and terpenoids are overrepresented. Nevertheless, it has been demonstrated that in carrying out a large number of inaccurate simulations, the results of function predictions can be correlated with molecular docking and the evolutionary history of a protein family.