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.

لیست مقالات

لیست مقالات بایگانی شده

In Silico Design and Evaluation of a Multi-Epitope Vaccine Candidate Against Escherichia coli and Staphylococcus aureus Involved in Bovine Clinical Mastitis

Aryan Ghorbani - Negin Khalili-samani - Maryam Amirinia - Faezeh Jazayeri-soreshjani - Faranak Ravanan - Mohammad Oveysi-rastabi - Abbas Doosti

Reduced PINK1 Expression in Bladder Cancer: Insights into Autophagy Dysregulation and Therapeutic Potential

Shayan Jahangirzadeh - Mehdi Asghari Vostakolaei - Asadollah Asadi - Masoumeh Valipour

Exploring the interaction between hsa-miR-122-5p and CDC25A gene in Breast carcinoma progression via computational analysis

Sara Seyed Shazileh

Bioinformatics analysis of the binding of various ligands to the acylhemoserine lactonase derived from Bacillus.

Nasim Forghani - Matia sadat Borhani - Zoheir Heshmatipour - Mahmoud Salehi - Mohadeseh Piri

A Computational Approach to Identify Potent Inhibitors of Janus Kinase 1 from Natural Products: Structure-Based High-Throughput Virtual Screening and LightGBM Classifier.

Parisa Valipour

Modeling and Predicting the Use of Medications Antiplatelets and ARBs Using Logistic Regression

Ahmad Aliyari Boroujeni - Pouya Joze Soleimani - Shima Soltani - Farzaneh Karamitanha

Astrocyte-Mediated Regulation of Neurogenesis in the Anterior Hippocampus of Alzheimer's Disease Patients

Sarvenaz Sahebekhtiari - Morteza Hadizadeh - Hamid Forootanfar - Masoud Rezaei - Alieh Ameri - Mojtaba Shakibaie

A Transformer-based Model for Diagnosis of Multiple Sclerosis using MRI Images

Elham Bagheri - Leila Safari

In Silico Analysis of the R410W Mutation in ZP1: Effects on Protein Stability and Interactions

Seyedeh Zahra Mousavi - Pegah Kouhi - Zeinab Rokhsattalab - Mehdi Totonchi

BIRC5: The Silent Architect of Tumor Persistence and Senescence in Hepatocellular Carcinoma

Amirhosein Farrokhzad - Maryam Kaboli - Elahe Hoseinnia - Elham Rismani - Massoud Vosough

بیشتر