In silico prediction of 3D structure of Mn superoxide dismutase of Scylla serrata and its binding properties with inhibitors.

摘要: In the present study, we used computational methods to model crab and rat MnSOD using crystal structure of from Homo sapiens (PDB code: 1MSD) as template by comparative modeling approach. We performed molecular dynamics simulations study dynamic behavior MnSOD. The modeled proteins were validated subjected docking analyses. Molecular tool was elucidate a binding mode SOD with potent inhibitors such hydrogen peroxide (H2O2), potassium cyanide (KCN) sodium dodecyl sulphate (SDS). predicted valid did not show any interaction KCN but close H2O2 SDS. A possible inhibitory mechanism SDS due their amino acids in active site above two animals are elucidated. This allowed us predict modes probable action sites interference.