Modeling the Interaction of Anticancer Protein Azurin with the Nanosheets for Medical Applications

Abstract Azurin as an electron transfer protein plays a vital role in the degradation of cancerous cells, but due to the destruction of its structure by stomach acid, finding safe and efficient techniques such as nano material to protect Azurin for drug delivery purposes is in high demand. In the present study, molecular dynamics techniques are exploited to examine the interaction and immobilization of Azurin on the surface of nanosheets such as graphene monoxide, silicon carbide and boron nitride at 310 K. To analyze the simulation results, structural parameters such as root mean square fluctuation (RMSF), root mean square deviation (RMSD), radius of gyration (R g ), the distance between the center of mass of immobilized protein and surface of the considered nanosheets, and surface accessible solvent area (SASA) are measured. Additionally, the interaction energy of the protein with the nanosheet surface is investigated using structural and energetic parameters of the protein and nanosheets including residue polarity, charge density, hydrophilicity, and hydrophobicity. The simulation results exhibit the adsorption and immobilization of Azurin on the targeted surfaces while maintaining its native structure. As an initial step, these results reveal a promising potential application of studied nanosheets in aqueous condition for the smart delivery, medicine and cancer therapy of Azurin.