The interaction between different conjugated allicin with poly cysteine by molecular dynamics simulation to use in food industry

The aim of this study was to evaluate different conjugated allicin when exposed to poly cysteine by molecular dynamics simulation. Here, allicin, allicin conjugated with starch, allicin conjugated with cellulose, allicin conjugated with gelatin, and poly Cysteine were separately built by Hyperchem software. After minimization of system energy, MD simulation was separately carried out for 50000 picoseconds (ps) in NVT ensemble at 310 Kelvin. The temperature was regulated using a Langevin thermostat and the pressure was kept at 1.0 atm using isotropic positional scaling. At end of simulation, EKIN, and EPOT interamolecular energy was calculated for each structure. This study showed that allicin conjugated with starch had the highest interamolecular energy, and is more suitable to use in food. Authors indicate that allicin conjugated with starch must be used together with different foods, such as sausage, to validate this finding.

کلیدواژه ها:

Anti-bacterial meat packaging ، Polypropylene ، Silica nanoparticles ، Cinnamon essence