Molecular Dynamics Simulations of Docetaxel Adsorption on Graphene Quantum Dots Surface Modified by PEG-b-PLA Copolymers

Abstract

Cancer is associated with a high level of morbidity and mortality, and has a significant economic burden on health care systems around the world in almost all countries due to poor living and nutritional conditions. In recent years, with the development of nanomaterials, research into the drug delivery system has become a new field of cancer treatment. With increasing interest, much research has been obtained on carbon-based nanomaterials (CBNs); however, their use has been limited, due to their impact on human health and the environment. The scientific community has turned its research efforts towards developing new methods of producing CBN. In this work, by utilizing theoretical methods, including molecular dynamics simulation, graphene quantum dots (GQD) oxide was selected as a carbon-based nanocarriers, and the efficiency and loading of the anticancer drug docetaxel (DTX) onto GQD oxide surfaces in the presence and in the absence of a PEG-b-PLA copolymer, as a surface modifier, were investigated. According to the results and analyzes performed (total energy, potential energy, and RMSD), it can be seen that the two systems have good stability. In addition, it was determined that the presence of the copolymer at the interface of GQD oxide delays the adsorption of the drug at first; but then, in time, both the DTX adsorption and solubility are increased.

Recent advances in biomedical applications of carbon and graphene quantum dots: A review

“…Yoosefian et al used PEG‐branched polylactide (b‐PLA) copolymer to modify the surface of GQDs to investigate the drug loading of both normal and surface‐modified GQDs for the chemotherapeutic agent docetaxel, utilizing the theoretical method of molecular dynamics. It was reported that the presence of copolymer on the surface of GQDs increased the solubility and adsorption of the drug (Yoosefian et al, 2022). Gong et al prepared fluorinated GQDs and loaded the drug diclofenac sodium, whereby drug loading could be visually monitored.…”

Research progress in the synthesis and biological application of quantum dots

“…This system has good stability, and the presence of copolymers delays drug adsorption and increases the adsorption and solubility of DTX. 271 Felix et al used imatinib-modified graphene quantum dots (GQDs@imatinb) for the treatment of leukemia. The properties and morphology of the GQDs did not change after surface loading of the imatinib.…”

A high loading nanocarrier for the 5-fluorouracil anticancer drug based on chloromethylated graphene

“…[16][17][18][19][20][21][22] On the basis of its ultrahigh surface area, graphene possesses a high loading capacity for the anticancer drugs through p-p stacking and hydrophobic interactions. [22][23][24][25] In this regard, a substantial number of preclinical and clinical studies suggest the suitability of graphene and its derivatives to be used as carriers for anticancer drugs such as doxorubicin, 21,22,25,26 5-fluorouracil (5-FU), [22][23][24][25]27,28 docetaxel, [29][30][31] etc. 5-Fluorouracil is a uracil analogue, with the fluorination of carbon at the fifth position of the pyrimidine heterocyclic ring.…”