Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study
| Autor: | Vahid Moradi, Nasrin Masnabadi, Marjaneh Samadizadeh, Sepideh Ketabi, Elaheh Konoz |
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| Rok vydání: | 2020 |
| Předmět: |
Nanotube
Aqueous solution 010405 organic chemistry Chemistry Monte Carlo method Intermolecular force Solvation Molecular simulation Carbon nanotube 010402 general chemistry Condensed Matter Physics Electrostatics 01 natural sciences 0104 chemical sciences law.invention Computational chemistry law Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Structural Chemistry. 32:869-877 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-020-01658-x |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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