Molecular dynamics simulation of Doxorubicin loading with N-isopropyl acrylamide carbon nanotube in a drug delivery system. (February 2020) - Maleki, Reza
Highlights: Molecular dynamics was applied to investigate the loading of Doxorubicin with thermosensitive N-isopropylacrylamide-Carbon nanotube carrier. The smaller polymer chain length has more decrease of gyration radius. Lower amount of wall shear stress is found near the inner wall of artery distal to the plaque region. Abstract: Background and Objective: Doxorubicin is one of the common drugs used for cancer therapy. Molecular dynamics were applied to investigate the loading of Doxorubicin with thermosensitive N-isopropyl acrylamide Carbon nanotube carrier. Methods: The results showed that the smaller polymer chain length has more decrease of gyration radius. A decrease of gyration radius resulted in more concentrated aggregation with stronger bonds. Therefore, the shorter the polymer chain lengths, the more stable polymer interaction and better Doxorubicin delivery. Smaller polymers also form more hydrogen bonds with the drug leading to stronger and more stable carriers. Results: A lower amount of wall shear stress was found near the inner wall of the artery, distal to the plaque region (stenosis), and in both percentages of stenosis the maximum wall shear stress will accrue in the middle of the stenosis; however it is much more in the higher rate of stenosis. Conclusions: The results indicated that N-isopropyl acrylamide - Carbon nanotube is suitable for the delivery of Doxorubicin, and five mer N-isopropyl acrylamide is the optimum carrier for Doxorubicin loading.