The effect of water/ethanol solvent mixtures on interactions of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen

Alcoholic liver disease is the most prevalent type of chronic liver disease worldwide. Alpha-1antitrypsin is a member of the serine protease inhibitor (serpin) superfamily. It is predominantly synthesized in hepatocytes and circulates to the lung where it functions to protect the pulmonary tissue from proteolytic damage by inhibiting the enzyme neutrophil elastase. The goal of this article is to study the EtOH effect on α1-antitrypsin folding and conformational transitions in interaction with its polymer-specific monoclonal antibody. All computations are surveyed by molecular dynamics simulation in water solution and EtOH co-solvent. The results indicate that the interaction of α1-antitrypsin with the antibody could be effected by the specific amounts of EtOH in mixtures. •Very little amounts of alcohol may improve some liver interactions•The vdW interactions and HBs have a positive contribution to the structural stability•Water/ethanol solvent at the concentrations of 20%, 30% and 40% investigated