Interaction of Doxorubicin With Carbon Nanotubes in the Capillaries Surrounding Cancer Tumors Using Molecular Dynamics Simulation: the Impact of Ph on the Thermal Properties

Abstract

Environmental factors, including pH, can affect the efficacy of doxorubicin, a chemotherapeutic drug that is frequently used. This study employs molecular dynamics modeling to investigate the correlation between doxorubicin and carbon nanotubes in the capillaries surrounding malignant tumors. After a period of 10 ns, the system reaches to equilibrium when the kinetic and potential energies are stabilized at 0.93 kcal/mol and 5.68 kcal/mol, respectively. The maximum density increases from 0.0033 to 0.0036 atm/Å3 as the pH increased from 3 to 11. Conversely, the shear tension decreases from 3.25 to 3.11 Pa, and the maximum temperature decreases from 391.91 to 368.77 K. The enhancement in drug stability and minimal degradation under physiological conditions was demonstrated by the decrease in temperature and shear stress that occurred with an increase in pH. The root mean square deviation and mean squared displacement also suggested that structural stability was improved at higher pH levels. This work facilitated the development of pH-responsive drug delivery devices, which improved drug stability and facilitated the controlled release of pharmaceuticals at physiological pH. These results may have a direct impact on the development of more effective cancer medications, particularly in the form of pH-sensitive drug delivery systems. This study facilitated the development of personalized therapies that could improve the stability and controlled release of chemotherapeutic medications throughout the body by regulating the interactions between doxorubicin and carbon nanotubes, thereby paving the way for future clinical research. This method had the potential to enhance the precision of drug administration, mitigate adverse effects, and enhance therapeutic outcomes in the treatment of cancer. © 2025 The Authors