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
Integral Equation Formalism PCM (IEFPCM), Quantum Theory of Atoms in Molecules (QTAIM), Quantum Theory, Density Functional Theory (DFT), Al doped Carbon Nanotube
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).