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

Mehdi Yoosefian,Leonard Ionut Atanase,Mitra Fouladi

doi:10.3390/nano12060926

Mehdi Yoosefian, Leonard Ionut Atanase + Show 1 more

Open Access

https://doi.org/10.3390/nano12060926

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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.

Highlights

Today, cancer is treated by surgery, radiotherapy, and chemotherapy
In the design and development of drug delivery systems (DDSs), the goal is to achieve a system with proper drug loading efficiency and optimal release properties, characterized by a long half-life and low toxicity, and choosing a suitable administration route [18–20]
DTX/POL/graphene quantum dots (GQD), the DTX is loaded on the GQD oxide in the presence of the PEG-b-PLA

Summary

Introduction

Cancer is treated by surgery, radiotherapy, and chemotherapy. Chemotherapy involves the administration of drugs that kill the cancer cells, preventing them from growing into other cells [1–3]. The development of nanomedicine has revolutionized the treatment and cure of cancer by targeting accurate diagnoses, efficient and specific treatments, and real-time monitoring [4–7]. Some novel nanocarriers have been designed to optimize their physicochemical properties, such as size, softness, shape, surface charge, and modification, to achieve highly efficient delivery, to improve theranostic efficacy, and to reduce systemic toxicity [8–11]. The purpose of designing drug delivery systems based on nanocarriers is to overcome the defects and disadvantages of conventional drug formulations, reduce the frequency of drug use, increase the effect of the drug by focusing on the desired location, and reduce the amount of drugs required and provide controlled and sustained drug delivery [12]. The modern drug delivery system is the delivery of a drug at a specific time and at a controlled dose to specific drug targets; this is dramatically safer and much more effective than drug

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