Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug

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发表日期：

2024年12月5日

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Farag M. A. Altalbawy,
Irwanjot Kaur,
Abhishek Kumar,
Mamata Chahar,
Suman Saini,
Uday Abdul-Reda Hussein,
Faraj Mohammed,
Mustafa Adnan Abdulrahman,
Ashwaq T. Kareem,
Marwea Al-Hedrewy

摘要

Context

In this study, the capacities of C₄₆, Ge₄₆, C₇₂, Al₃₆P₃₆, Ni-C₄₆, Ni-Ge₄₆, Cr-C₇₂, and Cr-Al₃₆P₃₆ 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 ΔG_adsorption 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-Al₃₆P₃₆ 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-Al₃₆P₃₆ 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-Al₃₆P₃₆ nanocages are proposed as effective nanostructures to deliver the flutamide and cyclophosphamide as anticancer drugs.

Methods

In this study, structures of C₄₆, Ge₄₆, C₇₂, Al₃₆P₃₆, Ni-C₄₆, Ni-Ge₄₆, Cr-C₇₂, and Cr-Al₃₆P₃₆ nanocages and complexes flutamide and cyclophosphamide with C₄₆, Ge₄₆, C₇₂, Al₃₆P₃₆, Ni-C₄₆, Ni-Ge₄₆, Cr-C₇₂, and Cr-Al₃₆P₃₆ 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 Al₃₆P₃₆ and cohesive energy of C₄₆, Ge₄₆, C₇₂, Al₃₆P₃₆, Ni-C₄₆, Ni-Ge₄₆, Cr-C₇₂, and Cr-Al₃₆P₃₆ nanocages are calculated. The thermodynamic parameters, band gap energy, and recovery time of complexes of nanostructures-flutamide and nanostructures-cyclophosphamide are calculated.