همایش ملی بیوانفورماتیک ایران

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

Evaluation of Penetration Efficiency of BR2 Peptide in Breast Cancer cell Lines Using computational Methods

نویسندگان :

Fatemeh Davari¹ Mahboobeh Zarrabi²

1- دانشگاه الزهرا(س) 2- دانشگاه الزهرا(س)

کلمات کلیدی :

Cell penetration peptides(CPP)،lipodome،Molecular Dynamics Simulation،Breast cancer،Buforin

چکیده :

Cancer remains one of the most significant health challenges of the 21st century, impacting millions of individuals globally each year. BR2 is a penetration peptide derived from the antimicrobial peptide Buforin II. Experimental evidence indicates that BR2 exhibits approximately four times greater transfer efficiency to cancer cell lines compared to non-malignant cell lines. While the selective permeability of cell-penetrating peptides (CPPs) has been established, the precise mechanisms of internalization remain unclear. Notably, the lipid composition of cancer cell membranes differs significantly from that of non-malignant cells, with further variations observed among different types of malignant cells. Plasma membrane asymmetry is an important feature of normal cells, where phosphatidyl serin is located almost exclusively in the inner leaflet of the cell membrane. In many malignant cells, this asymmetry of the plasma membrane is lost, and as a result phosphatidyl serin is located in the outer leaflet of the membrane. In this study, we aim to investigate the effects of BR2 on three distinct cell lines derived from both malignant and non-malignant breast tissues, while also exploring the mechanisms underlying its permeation. To achieve this, we employed molecular dynamics simulations using GROMACS, CHARMM GUI, and Grace software. The three-dimensional structure of BR2 was modeled using the I-TASSER server. In this study, we utilized analysis of hydrogen binding, average peptide and membrane distance, density, radius of gyration, RMSF, RMSD, mean square deviation and order parameter. By comparing the graphs obtained from the analysis conducted, including hydrogen binding and distance measurements in selected membranes, significant results were achieved regarding the mechanism of peptide penetration. Our results demonstrate that the interaction and penetration of BR2 in cancer cell lines are significantly more pronounced than in normal cell lines. Furthermore, our analysis suggests that the mechanism of penetration is closely related to the abundance of phosphatidylserine (PS) in the lipidome of cellular membranes. This research contributes to a deeper understanding of the selective permeability of BR2 in varying cellular environments, which may have important implications for the development of targeted therapeutic strategies.

لیست مقالات

لیست مقالات بایگانی شده

Innovative Multi-Epitope Vaccine for Breast Cancer Management: Utilizing MAGE-A, MAM-A, and Gal-3 through an In Silico Reverse Vaccinology Approach

Faranak Aali - Abbas Doosti - Mostafa Shakhsi-Niaei

Enzybiotic Activity in Marine Bacteria: Unveiling Cooperative and Competitive Dynamics for Antimicrobial Potential

Mohammad Reza Zabihi - Arad Ariaeenejad - Arman Hasannejad - Donya Afshar Jahanshahi - Shohreh Ariaeenejad - Kaveh Kavousi

Enhancing NAFLD Diagnosis with AI: Insights from the Persian Fasa Cohort Through Advanced Machine Learning Techniques

Marzie Shadpirouz - Mohammad Reza Zabihi - Zahra Salehi - Kiarash Zare - Mohammad Mehdi Naghizadeh - Kaveh Kavousi

New inhibitors of the Toxoplasmosis by in-silico drug repurposing

Milad Jaberi - Masoud Aliyar - Mosleh Kadkhodamohammadi - Parva Karimimousivandi

Comprehensive Gene and Protein Catalog for Antimicrobial Environments: A Metagenomic Approach to Mitigate Antimicrobial Resistance

Donya Afshar Jahanshahi - Arad Ariaeenejad - Arman Hasannejad - Mohammad Reza Zabihi - Shohreh Ariaeenejad - Kaveh Kavousi

Discovery of effective markers in the severity of the disease in the genome of Iranian patients with covid-19 and introduction of an effective plant in controlling the severity of the disease

Fariba Esmaeili - Dariush Salimi

Towards Efficient Recombinant Protein Production: In-silico screening of signal peptides for secretory production of recombinant factor C in mammalian cells

Maryam Latifi - Kosar Asadi - Mansoureh Shahbazi Dastjerdeh

Revealing disease subtypes and heterogeneity in common variable immunodeficiency through transcriptomic analysis

Mohammad Reza Zabihi - Zahra Moradi - Nima Safari - Zahra Salehi - Kaveh Kavousi

A Clustering-Based Method for Preserving Manifold Structure in EEG Signals Classification

Shermin Shahbazi - Majid Ramezani

Orthology inference at scale with FastOMA

Sina Majidian - Yannis Nevers - Ali Yazdizadeh Kharrazi - Christophe Dessimoz

بیشتر