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Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations.
- Source :
-
Journal of Molecular Modeling . Oct2023, Vol. 29 Issue 10, p1-9. 9p. - Publication Year :
- 2023
-
Abstract
- Context: This paper studied MP-B36 interactions through DFT. MP molecules were observed to have a substantial tendency to be adsorbed through their N heads onto B36 at its edge, based on large adsorption energy values. The B atoms at the edges of B36 nanosheets showed higher reactivity than the internal B atoms toward MP. The electronic properties changed upon MP adsorption. The MP-B36 configurations of the highest stability underwent an energy gap reduction of 11–47%. Natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) analysis were used to evaluate the MP-B36 interaction. Methods: The configurations were subjected to geometric optimization at the TPSSH/6–31 + G(d) level of theory, at which frequency analysis was carried out to evaluate the stationary points. These configurations were neutral (Q = 0). The electronic properties of MP dramatically changed upon its interaction with B36 nanosheets. The stable configurations underwent an energy gap reduction, suggesting a chemical signal. The MP molecules were observed to be effectively adsorbed onto the B36 edge within aqueous phases. The MP-B36 configurations were estimated to have relatively large dipole moments. This demonstrated that MP-B36 systems were soluble and dispersed within solar media (e.g., water). It was concluded that B36 nanosheets could serve as efficient MP carriers in nanomedical drug delivery applications. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DRUG carriers
*NATURAL orbitals
*ELECTRIC potential
*BAND gaps
Subjects
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 29
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 173105958
- Full Text :
- https://doi.org/10.1007/s00894-023-05724-z