A new insight into the transfer and delivery of anti-SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation.

Currently, a preventive and curative treatment for COVID-19 is an urgent global issue. According to the fact that nanomaterial-based drug delivery systems as risk-free approaches for successful therapeutic strategies may led to immunization against COVID-19 pandemic, the delivery of Carmofur as a potential drug for the SARS-CoV-2 treatment graphene oxide quantum dots (GOQDs) was investigated using molecular dynamics (MD) simulation. MD simulation showed that π-π stacking together with hydrogen bonding played vital roles in the stability of the Carmofur-GOQD complex.

Designing a high-performance smart drug delivery system for the synergetic co-absorption of DOX and EGCG on ZIF-8.

Due to the extreme pore volume and valuable surface area, zeolitic imidazole frameworks (ZIFs) are promising vehicles that enhance the delivery of therapeutic agents to tissues. Furthermore, these nanoporous materials have high stability in the pH and temperature of the surrounding healthy cells (37 °C and pH = 7) and an exotic potential to deform in carcinogenic environment ( > 37 °C and pH ∼ 5.5), which make them perfect smart drug delivery vehicle candidates.

Development and evaluation of a pH-responsive and water-soluble drug delivery system based on smart polymer coating of graphene nanosheets: an study.

The objective of this study is to develop a controlled and water-soluble delivery system for doxorubicin (DOX) based on the coating of graphene (G) with a smart polymer. A combination of polyethyleneimine (PEI) and G-DOX is investigated by performing density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Several parameters have been employed to evaluate the effect of PEI on the adsorption and release mechanisms of DOX.