Molecular Dynamics Simulation Study on the Interaction of Apo-Transferrin with Neomycin

The interaction of apo-transferrin (apo-Tf) with neomycin was investigated under physiological conditions. Molecular dynamics (MD) simulations study is believed to be an excellent help to perceive the influence of the binding of neomycin on the conformational changes of apo-hTF. The analysis of the RMSF values revealed that the structure of apo-Tf has undergone significant changes in the presence of neomycin. The radius of gyration of the protein becomes larger upon the addition of target indicating a less compact structure and partial unfolding of apo-hTF in the presence of neomycin. The obtained results could open a new pathway in pharmaceutical studies