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

[1] Hazarika N., Acne Vulgaris: New Evidence in Pathogenesis and Future Modalities of Treatment, Journal of dermatological treatment, 32(3) (2021) 277-285.
[2] Yoham A.L., Casadesus D., Tretinoin, In StatPearls [Internet], StatPearls Publishing: Tampa, FL, USA, (2023).
[3] Schmidt N., Eugene H. G., Tretinoin: a Review of Its Anti-inflammatory Properties in the Treatment of Acne, The Journal of Clinical and Aesthetic Dermatology, 4(11) (2011) 22-29.
[4] Sabouri M., Samadi A., Nasrollahi S.A., Farboud E.S., Mirrahimi B., Hassanzadeh H., Kashani M.N., Dinarvand R., Firooz A., Tretinoin Loaded Nanoemulsion for Acne Vulgaris: Fabrication, Physicochemical and Clinical Efficacy Assessments, Skin Pharmacology and Physiology, 31 (6) (2018) 316-323.
[5] Thielitz A., Abdel‐Naser M. B., Fluhr J. W., Zouboulis C. C., Gollnick H., Topical Retinoids in Acne–an Evidence‐based Overview, JDDG: Journal der Deutschen Dermatologischen Gesellschaft, 6(12) (2008) 1023-1031.
[6] Amidouche D., Montassier P., Poelman M. C., Duchêne, D., Evaluation by Laser Doppler Velocimetry of The Attenuation of Tretinoin Induced Skin Irritation by β-cyclodextrin Complexation, International Journal of Pharmaceutics, 111(2) (1994) 111-116.
[7] Naseri N., Valizadeh H., Zakeri-Milani P., Solid Lipid Nanoparticles and Nanostructured Lipid Carriers: Structure, Preparation and Application, Advanced Pharmaceutical Bulletin, 5(3) (2015) 305.
[8] Falcocchio S., Ruiz C., Pastor F. J., Saso L., Diaz P., Propionibacterium Acnes GehA Lipase, an Enzyme Involved in Acne Development, can be Successfully Inhibited by Defined Natural Substances, Journal of Molecular Catalysis B: Enzymatic, 40 (3-4) (2006) 132-137.

[9] Ghadamgahi M., Ajloo D., Molecular Dynamic Insight into the Ethanol Effect on Tretinoin Drug Delivery Through Carbon Nanotubes, Journal of Nanostructure in Chemistry, 4 (2014) 1-11.
[10] Chen Q., Wang Q., Liu Y. C., Wu T., Kang Y., Moore J. D., Gubbins K. E., Energetics Investigation on Encapsulation of Protein/Peptide Drugs in Carbon Nanotubes, The Journal of Chemical Physics, 131 (1) (2009).
[11] Bianco A., Kostarelos K., Prato M., Applications of Carbon Nanotubes in Drug Delivery, Current Opinion in Chemical Biology, 9 (6) (2005) 674-679.
[12] Hariharan P. C., Pople J. A., The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies, Theoretica Chimica Ccta, 28(3) (1973) 213-222.
[13] Sayiner H. S., Kandemirli F., Dalgic S. S., Monajjemi M., Mollaamin F., Carbazochrome Carbon Nanotube as Drug Delivery Nanocarrier for Anti-bleeding Drug: Quantum Chemical Study, Journal of Molecular Modeling, 28 (1) (2022) 11.
[14] Al-Sawaff Z. H., Dalgic S. S., Kandemirli F., Monajjemi M., Mollaamin F., DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation, Russian Journal of Physical Chemistry A, 96 (13) (2022) 2953-2966.
[15] Dalgic S. S., Al-Sawaff Z. H., Dalgic S., Kandemirli, F., A Comparative DFT Study on Al-and Si-doped Single-Wall Carbon Nanotubes (SWCNTs) for Ribavirin Drug Sensing and Detection, Materials Science in Semiconductor Processing, 158 (2023) 107360.
[16] Al-Sawaff Z. H., Dalgic S. S., Kandemirli F., Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug vehicle, European Journal of Chemistry , 12 (3) (2021) 314-322.
[17] Dalgic Senturk S, Burucu DK, Dalgic S, Kandemirli F., A comparative DFT study on the interaction of Aldara drug molecule with SiC and Si-carbon nanotubes, Journal of Applied Physics, 137 (3) (2025) 135104.
[18] Tomasi J., Mennucci B., Cammi R., Quantum Mechanical Continuum Solvation Models, Chemical Reviews, 105 (8) (2005) 2999-3094.
[19] Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E. Et al., Gaussian 09, Gaussian Inc., Wallingford, (2013).
[20] Bader R.F.W., Atoms in molecules, Accounts of Chemical Research., 18 (1985) 9–15.
[21] Lu T., Chen F., Multiwfn: a multifunctional wave function analyser, Journal of Computational Chemistry, 33 (2012) 580–592.

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

AMA

1.Genç F, Senturk Dalgıc S, Kandemirli F. Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study. CSJ. 2025;46(2):319-328. doi:10.17776/csj.1646890

Chicago

Genç, Fatma, Serap Senturk Dalgıc, and Fatma Kandemirli. 2025. “Potential Application of Al Doped Carbon Nanotubes for Tretinoin: A Theoretical Study”. Cumhuriyet Science Journal 46 (2): 319-28. https://doi.org/10.17776/csj.1646890.

EndNote

Genç F, Senturk Dalgıc S, Kandemirli F (June 1, 2025) Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study. Cumhuriyet Science Journal 46 2 319–328.

IEEE

[1]F. Genç, S. Senturk Dalgıc, and F. Kandemirli, “Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study”, CSJ, vol. 46, no. 2, pp. 319–328, June 2025, doi: 10.17776/csj.1646890.

ISNAD

Genç, Fatma - Senturk Dalgıc, Serap - Kandemirli, Fatma. “Potential Application of Al Doped Carbon Nanotubes for Tretinoin: A Theoretical Study”. Cumhuriyet Science Journal 46/2 (June 1, 2025): 319-328. https://doi.org/10.17776/csj.1646890.

JAMA

1.Genç F, Senturk Dalgıc S, Kandemirli F. Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study. CSJ. 2025;46:319–328.

MLA

Genç, Fatma, et al. “Potential Application of Al Doped Carbon Nanotubes for Tretinoin: A Theoretical Study”. Cumhuriyet Science Journal, vol. 46, no. 2, June 2025, pp. 319-28, doi:10.17776/csj.1646890.

Vancouver

1.Fatma Genç, Serap Senturk Dalgıc, Fatma Kandemirli. Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study. CSJ. 2025 Jun. 1;46(2):319-28. doi:10.17776/csj.1646890