Alkali metal-doped borospherenes M@C 4 B 32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery

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,...

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Bibliographic Details
Published inJournal of molecular modeling Vol. 29; no. 5; p. 147
Main Authors Shabani Gokeh, Masoumeh, Afradi, Alireza, Obeid, Ruaa Ali, Abdullah Fatah, Sufyan A, Alnassar, Yasir S, Hameed, Noora M, Abbood, Sarah Kamil
Format Journal Article
LanguageEnglish
Published Germany 17.04.2023
Subjects
Ions - chemistry
Lithium
Metals, Alkali - chemistry
Quantum Theory
Sodium
Drug
DFT
Nanocage
Borospherene
Delivery
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Summary: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 B 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.
ISSN:0948-5023