Enhanced Computational Modeling of Carbon Nanocarriers for Optimized Doxorubicin Drug Delivery: A QM/Monte Carlo Simulation Scrutiny and Approach

Cancer is caused by genetic changes in the body's cells that lead to the uncontrolled and rapid proliferation of these mutated cells. The side effects of chemotherapy drugs are severe and also affect healthy cells. As a result, there is a need for a new method, such as targeted drug delivery, that can reduce side effects, deliver appropriate dose of drug to cancer cells, and increase efficiency. In this research, SWCNT was used as nanocarriers. This study investigates effect of various variables on interaction potential of anticancer drugs on walls of SWCNT. Interaction energy was estimated at B۳LYP/۶-۳۱۱+G* theoretical level and optimized using BSSE method. Evaluation of interaction between SWCNT and doxorubicin drug indicates that this adsorption is spontaneous. Also, the type of chemical environment and the increase in electric constant of solvent lead to a reduction in bond energy and an increase in the stability of the complex nanotechnology system. According to results, NBO analysis revealed significant electron donation from the nitrogen lone pair of doxorubicin to the σ*-antibonding orbital of the SWCNT's carbon framework. Complementary AIM analysis unequivocally identified the N۳۲···C۱۱۱ contact as a non-covalent interaction, with topological parameters (low ρ and positive ∇²ρ) consistent with closed-shell characteristics. Monte Carlo simulations demonstrated a progressively negative solvation free energy in aqueous medium upon complex formation. The total energy of the resulting complex was more negative than that of the isolated SWCNT, showing consistent correlation between all analytical methods.

کلیدواژه ها:

Drug Delivery ، doxorubicin ، Density functional theory (DFT) ، Monte Carlo Simulations ، SWCNT ، Spontaneous Adsorption