همایش ملی بیوانفورماتیک ایران

صفحه اصلی / 4th international edition and 13th Iranian Conference on Bioinformatics

Graphene Oxide Nanosheets as Drug Carriers for Erdafitinib in a Targeted Drug Delivery System: A Cutting-Edge Approach to Cancer Therapy

نویسندگان :

Hooriye Yahyaei¹ Nahid Shajari² Amirreza Saeni³ Ahmadreza Saeni⁴

1- Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran 2- Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran 3- Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran and Nanobiotechnology Research Center, Zanjan Branch, Islamic Azad University, Zanjan, Iran 4- Department of Genetic, Faculty of Sciences, Zanjan Branch, Islamic Azad University, Zanjan, Iran and Nanobiotechnology Research Center, Zanjan Branch, Islamic Azad University, Zanjan, Iran

کلمات کلیدی :

Erdafitinib anticancer nano drug،graphene oxide nanosheets (GO)،Density of states(DOS)،Molecular electrostatic potential (MEP)،Molecular docking simulations(MDs)

چکیده :

This study investigates the interaction of the anticancer drug Erdafitinib with graphene oxide (GO) nanosheets. Quantum mechanics calculations using density functional theory (DFT) at the B3LYP/6-31**G level reveal that oxygen-containing functional groups in graphene oxide, including carboxyl, epoxy, and hydroxyl groups, facilitate the formation of strong hydrogen bonds and π-π interactions with the aromatic structure of Erdafitinib. These interactions contribute to the stabilization of the Erdafitinib-GO complex, enhancing the stability of the drug delivery system. Electronic structure analysis using HOMO-LUMO calculations indicates that the reduction in the energy gap in the presence of graphene oxide improves electronic stability and increases the system's reactivity. Additionally, the density of states (DOS) diagrams reveal fewer absorbed vibrations for the Erdafitinib-GO system, signifying continuous and stable electronic transitions at the molecular level. Furthermore, molecular electrostatic potential analysis shows that the appropriate surface charge distribution in graphene oxide enhances electrostatic interactions, thereby improving the nanocarrier's efficiency. Molecular docking simulations demonstrate that graphene oxide nanosheets, owing to their high surface area and amphiphilic nature, exhibit significant potential for adsorbing Erdafitinib molecules. Both hydrophobic and hydrophilic interactions between the drug and the nanocarrier contribute to greater system stability in biological environments. These findings suggest that graphene oxide nanosheets act as stable and efficient nanocarriers for Erdafitinib, offering significant potential to improve the performance of advanced drug delivery systems.