Probability of encapsulation of paclitaxel and doxorubicin into carbon nanotubes

Understanding the encapsulation and expulsion of drug molecules from nano-carriers is vital for the development of nanoscale drug delivery. In a previous paper, the authors investigate the acceptance and suction behaviour of the anti-cancer drug cisplatin entering a carbon nanotube. The previous work presented by the authors is extended and the encapsulation of two further anti-cancer drugs that have far more complicated molecular structures, namely paclitaxel and doxorubicin is investigated. Since these complicated molecular structures may enter the tube at any orientation, the results obtained for both drug molecules are represented in the form of the probability of encapsulation. The numerical data obtained displays an apparent periodicity and can be very accurately approximated by the first few terms of a Fourier series. Thus, a more sophisticated approach than previously detailed, which is applicable to far more complicated drug molecules is presented. The highest probability of achieving both encapsulation and maximum uptake (or suction energy) for paclitaxel occurs in the radii range 9.134 < a < 12.683 Aring, while for doxorubicin this occurs in the range 8.855 < a < 10.511 Aring. In addition, specific data is included for each orientation which might be useful in future experimental and molecular dynamics studies by medical scientists.