Molecular Docking and Molecular Dynamics Studies of Ectoine Drug and Polyamidoamine/Ectoine Conjugates With the 6twk Protein

The interactions of 6twk protein with Ectoine drug, Polyamidoamine (PAMAM) /Ectoine and histidine modified PAMAM/Ectoine were investigated using molecular docking and molecular dynamics simulation. Based on the results of molecular docking increasing of binding energy and the decreasing of inhibition constant of the compounds, increase their inhibitory activity. Protein stability in complex with these ligands was investigated using molecular dynamics simulation approach. Results molecular dynamics simulation displayed that histidine modified PAMAM/Ectoine with the lowest mean square displacement (MSD) is the better suitable to deliver the ectoine drug. This causes the most controlled/diffusion of ectoine drug molecule. So, histidine modified PAMAM/Ectoine conjugate can be introduced for further investigations on interaction of ectoine drug and 6twk protein.