Journal
MOLECULAR PHYSICS
Volume 119, Issue 3, Pages -Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2020.1808906
Keywords
Borospherenes; nitrosourea; anti-cancer drug; alkali metal; density functional theory
Funding
- science and technology development fund of Pudong New Area [PKJ2018-Y11]
- Youth project of Shanghai Pudong New Area Municipal Health Burean [PW2018B-04]
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This study presents a density functional theory investigation on alkali metal-doped borospherenes as high-performance materials for drug delivery, with K@C4B32 identified as a potential carrier for the anti-cancer drug nitrosourea. Ultraviolet-visible calculations suggest a red shift in the electronic spectra of the drug/nanocluster complexes, indicating potential application in drug delivery.
Here we report a density functional theory study on the alkali metal doped borospherenes M@C4B32(M = Li, Na, and K) as high-performance materials for drug delivery applications. Inspired by interesting results of a new class of borospherenes which were designed by doping four C atoms in thenanocage (C4B32), we suggest the alkali metal-doped C4B32 nanoclusters as suitable materials for the drug delivery applications. The main objective of the present work is to investigate the interaction of pristine M@C4B32 nanoclusters with an anti-cancer drug (nitrosourea) by means of the density functional theory. Our ultraviolet-visible calculations reveal that the electronic spectra of the drug/nanocluster complexes show a red shift toward higher wavelengths (lower energies). Consequently, our results represented that the K@C4B32 could be used as potential carriers for the delivery of the nitrosourea drug. [GRAPHICS] .
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