Drug release using nanoparticles in the cancer cells on 2-D materials in order to target drug delivery: A numerical simulation via molecular dynamics method. (March 2023)

• Record Type: Journal Article
• Authors: AlDosari, Sahar Mohammed; Banawas, Saeed; Ghafour, Hevi Seerwan; Tlili, Iskander; Le, Quynh Hoang
• Is Part Of: Engineering analysis with boundary elements. Volume 148(2023)
• Page Start: 34
• Page End: 40
• Publication Date: 2023-03
• Subjects: Molecular dynamic -- Drug delivery -- Cancer -- Nanoparticle; Boundary element methods -- Periodicals; Engineering mathematics -- Periodicals; Équations intégrales de frontière, Méthodes des -- Périodiques; Mathématiques de l'ingénieur -- Périodiques; Boundary element methods; Engineering mathematics; Periodicals; 620.00151
• DOI: 10.1016/j.enganabound.2022.12.020
• Languages: English
• ISSNs: 0955-7997

Abstract

Abstract: The application of nanotechnology promises to solve many common limitations in medicine. Drug release using nanoparticles in cancer cells can reduce many harmful effects caused by the transfer of drugs into the body. Release systems improve drug efficiency by controlling drug release parameters. In this regard, in this work, it has been tried to investigate functionalized graphene as a suitable nanocarrier for the drug doxorubicin by using the ability of molecular dynamics simulation to investigate intermolecular interactions. According to the results obtained from energy analysis, Gibbs free energy, hydrogen bond, radius of gyration and RDF, graphene, which was modified with the help of amine functional group, is known as the best two-dimensional nanocarrier for the transfer of doxorubicin to cancer cells. The simulations performed in this work can pave the way for laboratory studies of drug transfer using two-dimensional nanostructures.