Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study

Fatma Genç; Serap Senturk Dalgıc; Fatma Kandemirli

doi:10.17776/csj.1646890

EN

Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study

Abstract

In this research, a Density Functional Theory (DFT) calculation was performed to study the interaction of Tretinoin drug (TRE) known as a valuable medication in treating mild, moderate, and severe acne that can be used topically or systemically into Al-doped carbon nanotube (Al-CNT) with the use of M062X/6-31G(d) level of theory in the gas, n-octanol and water environment. The Quantum Theory of Atoms in Molecules (QTAIM) study was performed for complexes in gas, n-octanol and water environments. The contributions of atomic orbitals to the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) for TRE and its complex with Al-CNT in gas, n-octanol and water environment were found using the multifunctional wavefunction analyzer program (Multiwfn). Surface analysis, global minimum and global maximum of TRE and its complexity in different environments were performed. The adsorption, interaction, and deformation energies of TRE drug on Al-CNT have been calculated, along with the changes in the enthalpy and Gibss-free energy in different environments. Calculations indicate that Al-CNT are promising devices for drug carriers for TRE drug due to the more negative adsorption energies. The Gibbs free energy for adsorption of TRE on Al-CNTs is also more favorable in water.

Keywords

References

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Details

Primary Language

English

Subjects

Theoretical and Computational Chemistry (Other)

Journal Section

Research Article

Authors

Fatma Genç ^*
0000-0002-5304-5347
Türkiye

Serap Senturk Dalgıc
0000-0003-2541-9214
Türkiye

Fatma Kandemirli
0000-0001-6097-2184
Türkiye

Publication Date

June 30, 2025

Submission Date

February 28, 2025

Acceptance Date

April 17, 2025

Published in Issue

Year 2025 Volume: 46 Number: 2

DOI

https://doi.org/10.17776/csj.1646890

IZ

https://izlik.org/JA93AJ58CJ

Cite

RIS / Bibtex

APA

Genç, F., Senturk Dalgıc, S., & Kandemirli, F. (2025). Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study. Cumhuriyet Science Journal, 46(2), 319-328. https://doi.org/10.17776/csj.1646890

Öz

Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite