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Adsorption Tendency of Boron Oxide (B 24 O 24 ) Nanocarrier toward Some Nucleobases and Their Nucleoside-Based Anticancer Drugs: A Comparative Density Functional Theory Study

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide In the current study, the adsorption potential of the B 24 O 24 nanocarrier toward some nucleobases (NBs) and their nucleoside-based anticancer drugs was investigated based on density functional theory (DFT) calculations. The tendency of B 24 O 24 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···B 24 O 24 complexes was verified through the negative interaction ( E int ) and adsorption ( E ads ) energy values. In particular, NB···B 24 O 24 complexes exhibited more negative E int values compared to drug···B 24 O 24 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···B 24 O 24 complexes was affirmed based on symmetry-adapted perturbation theory analysis. Noncovalent interaction analysis thoroughly characterized the intermolecular interactions within the studied NB/drug···B 24 O 24 complexes. The substantial effect of water on NB/drug···B 24 O 24 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···B 24 O 24 complexes was affirmed. Electronic analyses affirmed that the adsorption process of the studied NBs and drugs substantially affected the electronic nature of B 24 O 24 . Further, IR and Raman spectra verified the occurrence of the studied adsorption within NB/drug···B 24 O 24 complexes. Based on the calculated recovery time values, the release of the studied NBs and drugs from the surface of B 24 O 24 at the target site was verified. Overall, the results offered in-depth insights into the promising biomedical applications of B 24 O 24, especially in the targeted delivery of NBs and anticancer drugs.

Source: ACS Omega

DOI: 10.1021/acsomega.5c05837

Authors: Al-shimaa S. M. Rady, Peter A. Sidhom, Lamiaa A. Mohamed, Khalid Elfaki Ibrahim, Shahzeb Khan, Mahmoud A. A. Ibrahim