Modelling and Molecular Dynamic simulation of Elafin

Elafin is a human antimicrobial peptide which its molecular weight is ۶.۵ kDa that naturally there is in the skin and mucous membranes of the lungs. Elafin and its precursor molecule trappin-۲ have antifungal, antiviral, and antibacterial activities against gram-negative and gram-positive bacteria. Also, they act as strong antiprotease inhibitors with anti-inflammatory properties. Considering that recombinant elafin contains polyhistidin tail and the presence of positive charges affects the interaction between peptide and bacterial membranes, the third structure of recombinant elafin modeled using Modeller software, Then, Molecular Dynamic simulation of elafin with GROMACS software was done. We reached to a three-dimensional structure of elafin that shows the state of the atomic level of the system at any point during the simulation.