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

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Abstract

Context

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.

Methods

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.

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Authors and Affiliations

  1. Jami Institute of Technology, Isfahan, Fooladshahr, Iran

    Masoumeh Shabani Gokeh

  2. Department of Mining and Geology, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Alireza Afradi

  3. College of Pharmacy, University of Al-Ameed, Karbala, Iraq

    Ruaa Ali Obeid

  4. Department of Pharmacy, Al-Hadba University College, Mosul, Iraq

    Sufyan A. Abdullah Fatah

  5. The University of Mashreq, Baghdad, Iraq

    Yasir S. Alnassar

  6. Anesthesia Techniques, Al–Nisour University College, Baghdad, Iraq

    Noora M. Hameed

  7. Medical Laboratory Techniques Department, AL-Mustaqbal University College, Hillah, Iraq

    Sarah Kamil Abbood

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  1. Masoumeh Shabani Gokeh
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Contributions

Masoumeh Shabani Gokeh: Project administration, Supervision.

Alireza Afradi: Software, Methodology, Writing—Review & Editing.

Ruaa Ali Obeid, Sufyan A. Abdullah Fatah, Yasir S. Alnassar, Noora M. Hameed, Sarah Kamil Abbood: Conceptualization, Investigation,, Writing—Original Draft.

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Correspondence to Masoumeh Shabani Gokeh.

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Shabani Gokeh, M., Afradi, A., Obeid, R.A. et al. Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery. J Mol Model 29, 147 (2023). https://doi.org/10.1007/s00894-023-05548-x

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