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Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study   
Yazarlar (3)
Fatma Genç
Serap Şentürk Dalgıç
Türkiye
Prof. Dr. Fatma KANDEMİRLİ Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
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.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale
Dergi Adı Cumhuriyet Science Journal
Dergi ISSN 2587-2680
Dergi Tarandığı Indeksler worldcat
Makale Dili Türkçe
Basım Tarihi 06-2025
Cilt No 46
Doi Numarası 10.17776/csj.1646890
Makale Linki https://doi.org/10.17776/csj.1646890
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study

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