1. Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug.
- Author
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Altalbawy FMA, Kaur I, Kumar A, Chahar M, Saini S, Hussein UA, Mohammed F, Abdulrahman MA, Kareem AT, and Al-Hedrewy M
- Subjects
- Nanostructures chemistry, Drug Delivery Systems, Metals chemistry, Adsorption, Drug Carriers chemistry, Flutamide chemistry, Cyclophosphamide chemistry, Antineoplastic Agents chemistry, Antineoplastic Agents administration & dosage
- Abstract
Context: In this study, the capacities of C
46 , Ge46 , C72 , Al36 P36 , Ni-C46 , Ni-Ge46 , Cr-C72 , and Cr-Al36 P36 nanocages to transfer the flutamide and cyclophosphamide as anticancer drugs are investigated. The adsorption parameters and recovery time values for desorption of flutamide and cyclophosphamide drugs from surfaces of nanocages are calculated to propose the acceptable materials for drug delivery. The ΔGadsorption of flutamide and cyclophosphamide on surfaces of studied nanocages are changed from - 2.95 to - 4.12 eV. Results indicated that the Ni-Ge46 and Cr-Al36 P36 have higher capacities to deliver the flutamide and cyclophosphamide than other metal-doped nanocages. The Ni and Cr adoption increased the recovery time of complexes of flutamide and cyclophosphamide with metal-doped nanocages. The recovery time of flutamide and cyclophosphamide with studied nanocages is changed from 46.96 to 62.92 s. Results shown that the recovery time of complexes of flutamide and cyclophosphamide as anticancer drugs with Ni-C46 , Ni-Ge46 , Cr-C72 , and Cr-Al36 P36 nanocages in this study is lower than other types of nanostructures including the C, Si, and AlN nanocages and C, Si, and BN nanotubes in previous works. The Ni-Ge46 and Cr-Al36 P36 nanocages are proposed as effective nanostructures to deliver the flutamide and cyclophosphamide as anticancer drugs., Methods: In this study, structures of C46 , Ge46 , C72 , Al36 P36 , Ni-C46 , Ni-Ge46 , Cr-C72 , and Cr-Al36 P36 nanocages and complexes flutamide and cyclophosphamide with C46 , Ge46 , C72 , Al36 P36 , Ni-C46 , Ni-Ge46 , Cr-C72 , and Cr-Al36 P36 nanocages have been optimized by DFT method, PBE functional, and aug-cc-pVDZ basis set in GAMESS software. The adoption energy of Ni and Cr atoms on C46 , Ge46 , C72 , and Al36 P36 and cohesive energy of C46 , Ge46 , C72 , Al36 P36 , Ni-C46 , Ni-Ge46 , Cr-C72 , and Cr-Al36 P36 nanocages are calculated. The thermodynamic parameters, band gap energy, and recovery time of complexes of nanostructures-flutamide and nanostructures-cyclophosphamide are calculated., Competing Interests: Declarations. Ethical approval: All procedures performed in studies involving human participants were in accordance with the ethical standards of the institutional and/or national research committee and with the 1964 Helsinki declaration and its later amendments or comparable ethical standards. Consent for publication: I confirmed. Consent to participate: I confirmed. Competing interests: The authors declare no competing interests., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)- Published
- 2024
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