Simulations show that rosette nanotube is a potential vehicle for anticancer drugs such as paclitaxel

Anticancer drugs such as paclitaxel (PTX) affect the healthy cells apart from the cancer cells, causing severe side effects. Targeted delivery by nano-based drug delivery systems (NDDS) can reduce these severe side effects while maintaining therapeutic efficacy. This work introduced rosette nanotube (RNT) as a potential drug vehicle for PTX due to its self-assembling property, biocompatibility, amphiphilicity, and low toxicity. Computational analysis such as molecular dynamics (MD) simulations aided with molecular mechanics Poisson Boltzmann surface area (MMPBSA) analysis was used here to investigate the molecular behavior and the loading energetics of each type of RNT (K1, xK1, and iEt-xK1) with PTX. MD is a computational tool that can provide data on the physical-chemical mechanisms and molecular behavior of a complex system. MD simulations allow visual inspection on the molecular behavior of the biological systems. It can also provide intermolecular interactions analysis, stability analysis, and energetic contribution analysis. MMPBSA specifically will estimate the energetic contribution analysis from the results of MD. More negative binding energy means stronger association energy between PTX and each RNT implying stability of the system. The binding free energies (−117.74 to −69.29 kJ/mol) when PTX is closer to one end were stronger than when it is encapsulated (−53.51 to −40.88 kJ/mol). Therefore, PTX will likely attached on one end of each RNT. Loading is possible by encapsulation during the self-assembly process given the favorable estimated binding free energies. Based from the results, RNT is potential as a drug vehicle for PTX, which warrants for further investigation.

Authors: Hanah Nasifa M. Ali and Arthur A. Gonzales III (Department of the Chemical Engineering, University of the Philippines Diliman)

Read full paper: https://www.mdpi.com/1420-3049/28/23/7853