Evaluation of Interactions between Amid/Acid Hydrogel with Bicalotamide Anticancer Drug Using Molecular Dynamics

Designing new drug delivery systems is important; therefore, in the present study the interaction between an anti-cancer drug, bicalutamide, and an amide/acid hydrogel was studied. Analyzing was done by using docking and molecular dynamics simulation methods. Molecular dynamics simulations were performed at 37 and 42 °C. The results showed that the binding free energies of the drug to the hydrogel system at two temperatures were similar, and altering the temperature did not affect the stability of the system. The van der Waals interaction is the most crucial interaction between the drug and the hydrogel, which depends on the distance between the drug and hydrogel. Intra- and intermolecular hydrogen bonds and van der Waals interactions, are the major factors in the stability of the hydrogel system. Due to the stability of the studied system, it can be used as a drug carrier.