Optimization for n-alkyl Cyanoacrylates Degradation by Human Cytochrome P450 2E1 Enzyme via Bioinformatic Methods

摘要

Cyanoacrylate adhesives have been widely used in surgery and general material adhesion from a long time and their polimerization and adhesion mechanisms have been widely studied. However, degradation and biodegradation mechanisms of the cyanoacrylates have not been sufficiently studied making necessary the generation of biodegradation and bioassimilation models of these chemical compounds in living tissues. In this study the mutagenesis via bioinformatic and computational biology methods of the CYP 450 2E1 protein from Homo sapiens is presented pursuing an increase of the affinity in the protein-ligand interactions for the coupling of ethyl and butyl cyanoacrylate monomers and the enzyme's ligand binding site. Additionally an efficient novel method for biodegradation of cyanoacrylates is shown. According this model, changes in the affinity of 14% (ethyl cyanoacrylate) and 9% (n-butyl cyanoacrylate) were calculated by means of AutoDock Vina for molecular docking analysis.