Adsorption Tendency of Boron Oxide (B24O24) Nanocarrier toward Some Nucleobases and Their Nucleoside-Based Anticancer Drugs: A Comparative Density Functional Theory Study.

In the current study, the adsorption potential of the B24O24 nanocarrier toward some nucleobases (NBs) and their nucleoside-based anticancer drugs was investigated based on density functional theory (DFT) calculations. The tendency of B24O24 to adsorb guanine (NB-G), adenine (NB-A), and uracil (NB-U) was investigated and comparatively addressed with thioguanine (TG), mercaptopurine (MP), and fluorouracil (FU) anticancer drugs. The potent adsorption process within NB/drug···B24O24 complexes was verified through the negative interaction (E int) and adsorption (E ads) energy values. In particular, NB···B24O24 complexes exhibited more negative E int values compared to drug···B24O24 analogs with values up to -56.47 and -51.93 kcal/mol, respectively. The dominant role of the electrostatic forces in the total interactions within the NB/drug···B24O24 complexes was affirmed based on symmetry-adapted perturbation theory analysis. Noncovalent interaction analysis thoroughly characterized the intermolecular interactions within the studied NB/drug···B24O24 complexes. The substantial effect of water on NB/drug···B24O24 complexes was also noticed by means of favorable adsorption and solvation energies. In the scope of thermodynamic parameters, the spontaneous and exothermic nature of the studied NB/drug···B24O24 complexes was affirmed. Electronic analyses affirmed that the adsorption process of the studied NBs and drugs substantially affected the electronic nature of B24O24. Further, IR and Raman spectra verified the occurrence of the studied adsorption within NB/drug···B24O24 complexes. Based on the calculated recovery time values, the release of the studied NBs and drugs from the surface of B24O24 at the target site was verified. Overall, the results offered in-depth insights into the promising biomedical applications of B24O24, especially in the targeted delivery of NBs and anticancer drugs.