Abstract
Encapsulation of chlorambucil, cyclophosphamide, and melphalan with (9,9) carbon nanotube was investigated in aqueous solution. The structures were modeled in gas phase applying density functional calculations. Then, solvation free energies and association free energies of considered structures in water were studied by Monte Carlo simulation and perturbation method. Outcomes of gas phase study revealed that all three drugs can encapsulate into carbon nanotube. Monte Carlo simulation results showed that electrostatic interactions play a crucial role in the intermolecular energies after encapsulation in aqueous media. It is found that among three drugs, solvation free energy of chlorambucil was increased after encapsulation. Moreover, solvation of carbon nanotube was enhanced after encapsulation of drugs which improve the pharmaceutical applications. Calculated association free energies indicated that chlorambucil–carbon nanotube was the only stable encapsulated drug in aqueous solution.
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