Academic Journal
Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption
| العنوان: | Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption |
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| المؤلفون: | Orek C., Bartolomei M., Coletti C., Bulut N. |
| المساهمون: | Orek, C., Bartolomei, M., Coletti, C., Bulut, N. |
| سنة النشر: | 2023 |
| المجموعة: | ARUd'A - Archivio Istituzionale della ricerca dell'università Chieti-Pescara (IRIS) |
| مصطلحات موضوعية: | DFT, drug nanocarrier, gold complexe, graphene, metal based anticancer compounds |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/37175351; info:eu-repo/semantics/altIdentifier/wos/WOS:000987333900001; volume:28; issue:9; firstpage:3941; journal:MOLECULES; https://hdl.handle.net/11564/806871; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85159227972; https://www.mdpi.com/1420-3049/28/9/3941 |
| DOI: | 10.3390/molecules28093941 |
| الاتاحة: | https://hdl.handle.net/11564/806871 https://doi.org/10.3390/molecules28093941 https://www.mdpi.com/1420-3049/28/9/3941 |
| Rights: | info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.A4294E07 |
| قاعدة البيانات: | BASE |
| DOI: | 10.3390/molecules28093941 |
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