The impact of pH value on the transfer and release dynamics of doxorubicin facilitated by carbon nanotubes within the capillary network surrounding cancerous tumors through molecular dynamics simulation

Abstract

Among the pharmacological agents employed in cancer therapy, doxorubicin holds a prominent place due to its widespread use and potent cytotoxic effects and doxorubicin offers considerable promise in combating cancer, its administration requires careful consideration of the delicate balance between therapeutic benefit and potential harm, highlighting the intricate landscape of cancer treatment. Molecular dynamics simulation was used in this research to evaluate the effect of pH on the transfer and release kinetics of doxorubicin via carbon nanotubes within the capillary network surrounding cancer tumors. Upon examination of the acquired data, it became evident that following a duration of 10 ns, the temperature of the scrutinized structure stabilized at 310 K. Additionally, the analysis revealed that over the same period, the potential energy of examined structure reached a convergence point of 5.68 kcal/mol. Moreover, as the pH level increased from 3 to 11, a notable reduction in the maximum velocity of particle motion was detected, diminishing from 0.0028 to 0.0021 & Aring;/fs. This elevation in pH led to a decline in the interaction between the vessel and solute, decreasing from 0.57 to 0.42 kcal/mol. Similarly, the interaction between the vessel and tumor experienced a decline, escalating from 6.95 to 6.05 kcal/ mol with the pH increased from 3 to 11. Lastly, the pH elevation resulted in a marked reduction in the rate of drug release, decreasing from 84 to 46 %. This work concluded that MD simulations greatly enhanced the progress of pH-responsive CNT-based drug delivery systems. By offering comprehensive understanding of their behavior in acidic tumor environments, these simulations optimized these systems for targeted cancer treatment.