Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Kelechi Chukwuemeka; Hitler Louis; Innocent Benjamin; Peter A Nyong; Emmanuel U Ejiofor; Ededet A Eno; Amanda-Lee E Manicum

doi:10.1021/acsabm.2c00986

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

ACS Appl Bio Mater. 2023 Mar 20;6(3):1146-1160. doi: 10.1021/acsabm.2c00986. Epub 2023 Feb 21.

Authors

Kelechi Chukwuemeka^{1

2}, Hitler Louis^{2

3}, Innocent Benjamin^{2

4}, Peter A Nyong², Emmanuel U Ejiofor^{1

2}, Ededet A Eno^{2

3}, Amanda-Lee E Manicum⁵

Affiliations

¹ Department of Chemical Sciences, Clifford University, Owerrinta 00000, Nigeria.
² Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540211, Nigeria.
³ Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar 540211, Nigeria.
⁴ Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar 540211, Nigeria.
⁵ Department of Chemistry, Tshwane University of Technology, Pretoria 0001, South Africa.

PMID: 36802290
DOI: 10.1021/acsabm.2c00986

Abstract

In view of the research-substantiated comparative efficiency of nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying the comparative efficiency of transition metal (Au, Os, and Pt)-decorated B₁₂N₁₂ nanocages in the adsorption of fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered for cancers of the breast, colon, rectum, and cervix. Three different metal-decorated nanocages interacted with 5Fu drug at the oxygen (O) and fluorine (F) sites, resulting in six adsorbent-adsorbate systems whose reactivity and sensitivity were investigated using density functional theory computation at the B3LYP/def2TZVP level of theory with special emphasis on the structural geometry, electronic, and topology analysis as well as the thermodynamic properties of the systems. While the electronic studies predicted Os@F as having the lowest and most favorable E_gp and E_ad of 1.3306 eV and -11.9 kcal/mol, respectively, the thermodynamic evaluation showed Pt@F to have the most favorable thermal energy (E), heat capacity (C_p), and entropy (ΔS) values as well as negative ΔH and ΔG while the adsorption studies showed that the greatest degree of chemisorption with E_ad magnitude of -204.5023 kcal/mol was observed in energies ranging from -12.0 to 138.4 kcal/mol with Os@F and Au@F at the lower and upper borders. The quantum theory of atoms in molecules results show that the six systems had noncovalent interactions as well as a certain degree of partial covalency but none showed covalent interaction while the noncovalent interaction analysis corroborated this by showing that the six systems had favorable interactions, though of varying degrees, with very little trace of steric hindrance or electrostatic interactions. Overall, the study showed that notwithstanding the good performance of the six adsorbent systems considered, the Pt@F and Os@F showed the most favorable potential for the delivery of 5Fu.

Keywords: B12N12; DFT; fluorouracil; metal-functionalized nanocage; thermodynamics.

MeSH terms

Adsorption
Drug Delivery Systems
Fluorouracil* / therapeutic use
Humans
Nanostructures* / therapeutic use
Thermodynamics

Substances

Fluorouracil