Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.

Masoumeh Shabani Gokeh, Alireza Afradi, Ruaa Ali Obeid, Sufyan A Abdullah Fatah, Yasir S Alnassar, Noora M Hameed, Sarah Kamil Abbood

Journal of molecular modeling 2023 Apr 17

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Nanomaterials enjoy a great surface-to-surface area ratio, small size, extremely high stability, satisfactory bio-compatibility, improved permeability, specificity in receptor targeting, and tunable lifetime. This paper investigates alkali metal-doped borospherenes M@C4B32 (in which M denotes K, Na, and Li) as a highly efficient alternative for the delivery of drugs using density functional theory (DFT) calculations. A borospherene with a B36 nanocage doped with four C atoms (i.e., C4B32) recently showed promising performance. Therefore, the present work investigates C4B32 nanoclusters doped with alkali metals for the effective delivery of drugs. This paper primarily seeks to evaluate the interaction between thioguanine (TG) as a cancer drug and pristine M@C4B32 through DFT (PBE/6-31 + G (d)) calculations. The UV-Vis spectroscopy indicated a redshift in the complex electronic spectra to higher wavelengths (i.e., lower energy levels). Hence, K@C4B32 was concluded to be effective in TG delivery. © 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Citation

Masoumeh Shabani Gokeh, Alireza Afradi, Ruaa Ali Obeid, Sufyan A Abdullah Fatah, Yasir S Alnassar, Noora M Hameed, Sarah Kamil Abbood. Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery. Journal of molecular modeling. 2023 Apr 17;29(5):147