Computational examination of the phenolic compounds binding to the Carbon Quantum Dots model

АУТОР(И) / AUTHOR(S): Đorđe Kapuran, Dušan Dimić, Iva Popović, Marijana Petković

Download Full Pdf   

DOI:  10.46793/ICCBIKG25.311K

САЖЕТАК / ABSTRACT:

Phenolic compounds (PC) are composed of one or more hydroxyl groups (OH) attached to the aromatic benzene rings. Phenols are very abundant in biosphere, and their biological activity is in research focus, because of their considerable antioxidant and anti- inflammatory properties. In this study we examine computationaly the binding of phenolic compounds to Carbon Quantum Dots (CQDs) aiming at predicting the possibility of forming complexes between them for future use as therepeutic system in wound healing. CQDs possess favorable properties, such as nontoxicity and water solubility, which make them suitable for biomedical applications as drug carriers, and therapeutics. As computational models for PC, phenol and isomers of benzenediols, i.e. catechol, resorcinol and hydroquinone, were used, whereas CQDs were modeled with antracene with hydroxyl (OH) and carboxylic (COOH) groups on the edge. DFT (Density Functional Theory) and QTAIM (Quantum Theory of Atoms In Molecules) calclulations were performed, and they revealed hydrogen bond formation between phenolic OH groups and antracene OH and COOH groups.

КЉУЧНЕ РЕЧИ / KEYWORDS:

phenolic compounds, carbon quantum dots, computational

ПРОЈЕКАТ / ACKNOWLEDGEMENT:

This research is funded by the Ministry of Education and the Ministry of Science, Technological Development and Innovation, Republic of Serbia, Grant: No. 451-03- 66/2024-03/ 200017.

ЛИТЕРАТУРА / REFERENCES:

• Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 09, Revision D.01; Gaussian Inc.: Wallingford CT, 2009.
• Tanja Dučić, Carla S. Alves, Željko Vučinić, Juan M. Lázaro-Martínez, Marijana Petković, JuanSoto,Dragosav Mutavdžić, M. Valle Martínez de Yuso, Ksenija Radotić, Manuel Algarra. S, N-doped carbon dots-based cisplatin delivery system in adenocarcinoma cells: Spectroscopical and computational approach, J. Colloid Interface Sci., 623 (2022) 226-237.