The docking of selected ligands against crystal structure of E-cadherin with Molegro Virtual Docker software

Molegro virtual docker, a program for the prediction of protein-ligand interactions, manages all aspects of the docking process from molecules preparation to the prediction of the binding modes of the ligands. The altered expression and the signaling disruption of cadherins, lead to permanent or temporary tumors disaggregation promoting the metastasis of such cells. In this research, we studied the virtual interaction between two sets of ligands and E-cadherin protein, as the most known cadherin which its restore can be as a possible approach in cancer therapy. The lowest energy of docking (-۸۲.۹۹۵) was achieved with a substructure of triethylene glycol.

کلیدواژه ها:

E-cadherin ، docking ، molegro virtual docker