Experimental and computational studies on the mechanism of the β-lactoglobulin-derived peptide inhibiting the antigenicity of β-lactoglobulin

•β-LG-derived peptide VAGTWYSL reduced antigenicity of β-LG.•VAGTWYSL affected antigenicity differently under different conditions.•Hydrogen bond and hydrophobic interactions drove binding of VAGTWYSL and β-LG.•VAGTWYSL increased the contents of α-helices and decreased β-turns.•VAGTWYSL reduced antigenicity by binding to Val41-Lys60 region of β-LG.