Peptide characterization is essential for finding the functionalities of the synthesized peptides. The peptides were recently isolated from the fraction < 3 kDa of Sumbawa mare milk’s protein through hydrolysis by B. thuringiensis protease, with profiling by RP-HPLC and sequence analysis by LC-MS/MS. However, screening of peptide activities is typically avoided due to the required cost and time expense. Herein, the peptides were analysed using molecular mechanics and docking software to find the physicochemical properties and reactivity with 2,2’-azino-bis (3-ethylbenzthiazoline-6-sulphonic acid (ABTS) and 2,2-diphenyl-1-picrylhydrazyl (DPPH). The dissociation constants (pKd) of peptides with ABTS and DPPH were calculated and found to correlate with the antioxidant activity between peptide and radical ABTS or DPPH. The peptide HPYFYAPELLYYANK (pKd = 4.16) was found to have the highest antioxidant activity with ABTS, while peptide VPQVSTPTLVEVSR (pKd = 5.99) the highest antioxidant activity with DPPH. The influence of the peptide’s stereochemistry and the correlation between antioxidant activity and dissociation constant were then investigated by statistical analysis.
Citation: Munawar H, Cowen T, Kusumaningtyas E, Karim K. 2021. Computational Simulation for Antioxidant Activities: Identification of Physical Properties of Peptide from Mare Milk. J Food Chem Nanotechnol 7(1): 25-29.