Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments.

Autor: Lemos Silva RA; Institute of Physics, University of Brasília, Brasília, 70919-970, Brazil. silvarodrigo021@gmail.com., Scalabrini Machado DF; Laboratório de Modelagem de Sistemas Complexos (LMSC), Instituto de Química, Universidade de Brasília, Brasília, 70919-970, Brazil., de Oliveira HCB; Laboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL), Instituto de Química, Universidade Federal de Goiás, Goiânia, Brazil., Ribeiro L; Grupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis, Brazil., da Silva Filho DA; Institute of Physics, University of Brasília, Brasília, 70919-970, Brazil.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2022 Sep 23; Vol. 12 (1), pp. 15848. Date of Electronic Publication: 2022 Sep 23.
DOI: 10.1038/s41598-022-19258-6
Abstrakt: The global increase in drug consumption exposes the growing need to develop new systems for the detection, capture, and treatment of bioactive molecules. Carbamazepine is one instance of such contaminants at the top of the ranking commonly found in sewage treatment systems. This work, therefore, presents a theoretical study of fullerene C 60 and its derivatives with substitutional doping with B, Al, Ga, Si, Ge, N and P, for the detection and capture of carbamazepine is aqueous medium. Solvation effects were included by means of the Polarizable Continuum Solvent method. The results indicate that doped fullerenes are sensitive for the detection of carbamazepine both in gaseous and aquatic environments. Investigation on the intermolecular interactions between the drug and the fullerene molecule were carried out, allowing the characterization of the interactions responsible for stabilizing the adsorption of carbamazepine to the fullerenes. The theoretical survey revealed that fullerenes doped with Al, Ga, Si and Ge chemically adsorb carbamazepine whereas for the case of fullerenes doped with other heteroatoms physisorption is responsible for the molecular recognition. Relying on DFT calculations, the fullerene derivatives C 59 Al, C 59 Si and C 59 Ga are the most suitable to act both as a sensor and to uptake carbamazepine in aquatic environments.
(© 2022. The Author(s).)
Databáze: MEDLINE
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