Abstract
The molecular properties of encapsulation of anticancer drug mechlorethamine in the single-walled boron nitride nanotube (BNNT) were investigated using molecular dynamics simulation. Two systems have been considered: that of mechlorethamine inside the BNNT and that of drug in the free state. Energy plots illustrate stability of the system of drug inside BNNT. The molecular alignment of drug inside BNNT was obtained, and solvations of drug inside BNNT and in the free state were compared. Water molecules in the first hydration shell bind stronger to the drug atoms in the complex form than those in the free form. No significant differences were observed on the conformation of drug inside BNNT and in the free state. In addition, the output of simulation shows movement of drug toward one ends of BNNT from the first displacement during simulation process.
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Sedghamiz, E., Jamalizadeh, E., Hosseini, S.M.A. et al. Molecular Dynamics Simulation of Boron Nitride Nanotube as a Drug Carrier. Arab J Sci Eng 39, 6737–6742 (2014). https://doi.org/10.1007/s13369-014-1228-y
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DOI: https://doi.org/10.1007/s13369-014-1228-y