Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption
Yazarlar (4)
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Massımılıano Bartolomeı Csıc - Instituto De Fisica Fundamental (Iff), İspanya
Cecıllıa Colettı University Of G. D'annunzio Chieti And Pescara, İtalya
Prof. Dr. Niyazi Bulut Fırat Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Molecules (Q2) | ||
| Dergi ISSN | 1420-3049 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2023 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 07-05-2023 |
| Cilt / Sayı / Sayfa | 28 / 9 / 3941–3955 | DOI | 10.3390/molecules28093941 |
| Makale Linki | http://dx.doi.org/10.3390/molecules28093941 | ||
| UAK Araştırma Alanları |
Teorik Kimya
Biyokimya
Organik Kimya
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| Özet |
| Gold(I) metal complexes are finding increasing applications as therapeutic agents against a variety of diseases. As their potential use as effective metallodrugs is continuously confirmed, the issue of their administration, distribution and delivery to desired biological targets emerges. Graphene and its derivatives possess attractive properties in terms of high affinity and low toxicity, suggesting that they can efficaciously be used as drug nanocarriers. In the present study, we computationally address the adsorption of a gold(I) N-heterocyclic monocarbene, namely, IMeAuCl (where IMe = 1,3-dimethylimidazol-2-ylidene), on graphene. The Au(I) N-heterocyclic carbene family has indeed shown promising anticancer activity and the N-heterocyclic ring could easily interact with planar graphene nanostructures. By means of high-level electronic structure approaches, we investigated the strength and nature of the involved interaction using small graphene prototypes, which allow us to benchmark the best-performing DFT functionals as well as assess the role of the different contributions to total interaction energies. Moreover, realistic adsorption enthalpies and free energy values are obtained by exploiting the optimal DFT method to describe the drug adsorption on larger graphene models. Such values (ΔHads = −18.4 kcal/mol and ΔGads= −7.20 kcal/mol for the largest C150H30 model) indicate a very favorable adsorption, mainly arising from the dispersion component of the interaction, with the electrostatic attraction also playing a non-negligible role. |
| Anahtar Kelimeler |
| DFT | drug nanocarriers | gold complexes | graphene | metal based anticancer compounds |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 8 |
| Google Scholar | 10 |