Nanocluster-Based Computational Creation of a Potential Carrier for Chemotherapeutic Antibacterial Drugs

Elaboration of the adsorption behavior of antibacterial drugs, Folic acid, and Paclitaxel2, on nanomaterials was studied to understand the electronic and structure properties for computationally chemotherapeutic antibacterial advances. The designed nanoclusters were optimized based on DFT considering the dispersion correction D-DFT parameter in this study. The electronic band structure and total density of state (TDOS) for the current nanomaterials, carbon nano tube (CNT) and maghemite (γ-Fe2O3), were estimated for best electronic description. Dynamic simulation analysis of the designed adsorption systems was performed and the adsorption annealing locator using Monte Carlos simulation was proceeded to estimate the surface interactions and close contacts between the antibacterial drugs and nanostructures. Molecular docking analysis was thought to be important in this study to investigate the binding affinity of the chemotherapeutic carriers inside the bacterial cells.