A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug

Funding Sponsor

King Saud University

Fifth Author's Department

Chemistry Department

Find in your Library

https://doi.org/10.1016/j.cplett.2024.141729

All Authors

Mahmoud A.A. Ibrahim, Al shimaa S.M. Rady, Peter A. Sidhom, Mahmoud E.S. Soliman, Shahzeb Khan, Mohamed A. El-Tayeb, Ashraf M.M. Abdelbacki, Tamer Shoeib, Lamiaa A. Mohamed

Document Type

Research Article

Publication Title

Chemical Physics Letters

Publication Date

12-16-2024

doi

10.1016/j.cplett.2024.141729

Abstract

The potential of Be12O12 and B12N12 nanocages as Allopurinol (APN) drug delivery systems was investigated using DFT methods. The adsorption process was confirmed by substantial negative interaction and adsorption energies of APN∙∙∙Be12O12 and ∙∙∙B12N12 complexes. SAPT analysis indicated that electrostatic forces significantly dominated the interactions. Intermolecular interactions within APN∙∙∙nanocage complexes were thoroughly characterized. The analysis of TDOS and PDOS assured substantial loading of APN over Be12O12 and B12N12. The substantial effect of doped atoms on the APN adsorption process was also estimated in APN∙∙∙MgBe11O12 and ∙∙∙AlB11N12 complexes, respectively. The nature of the APN-loading process was affirmed to be spontaneous and exothermic.

This document is currently not available here.

Find this item online

Share

COinS