همایش ملی بیوانفورماتیک ایران

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

Multi-Target Drug Discovery for Rheumatoid Arthritis: A Comprehensive Computational Approach Using Bioactive Compounds

نویسندگان :

Pegah Mansouri¹ Pardis Mansouri² Sohrab Najafipour³ Seyed Amin Kouhpayeh⁴ Akbar Farjadfar⁵ Esmaeil Behmard⁶

1- Fasa University of Medical Sciences 2- Fasa University of Medical Sciences 3- Fasa University of Medical Sciences 4- Fasa University of Medical Sciences 5- Fasa University of Medical Sciences 6- Fasa University of Medical Sciences

کلمات کلیدی :

Rheumatoid arthritis،MD Simulation،Bioactive Compounds،Multi-Target Drugs

چکیده :

Rheumatoid arthritis (RA) is one of the most common autoimmune inflammatory diseases in the world. Due to this importance, several drugs have been designed and produced against effective targets in the pathogenesis of the disease. Considering various inflammatory pathways involved in RA, targeting each of these pathways alone cannot achieve sufficient improvement of the patients. Therefore, this study aimed to introduce safe natural product drug candidates screened in silico against several important protein targets (multi-targets) in the pathogenesis of RA. Tyrosine kinase 2 is a member of the Janus Kinase family, and due to its role in the signaling of numerous cytokines, its inhibition is considered an effective treatment option in inflammatory diseases. IL-6 is one of the most important innate immune cytokines that is secreted from activated macrophages in RA, and its level is directly related to the severity of joint destruction. Therefore, its inhibition plays an important role in improving the pathological symptoms of RA. In addition to the level of IL-6, the severity of the disease is directly related to the level of ACPA in the serum and synovial fluid of patients. Therefore, inhibiting its production by precluding the differentiation of B lymphocytes into plasma cells can effectively improve the disease. In this study, after Virtual Screening, Molecular Docking, and Molecular Dynamics, our results introduced 4 compounds including Rutaecarpine, Hecogenin, Angustine, and Vomicine as new drug candidates for the treatment of RA. Rutaecarpine, Hecogenin, and Angustine inhibit all three targets with high affinity and stability, while Vomicine inhibits both TYK2 and IL-6 but not CD20. Future experimental studies can verify these findings.

لیست مقالات

لیست مقالات بایگانی شده

Computational Screening of Signal Peptides for Optimized Secretory Production of Recombinant Lutheran b (Lub) Blood Group Antigen in Human Cell Lines

Kosar Asadi - Maryam Latifi - Mansoureh Shahbazi Dastjerdeh

Bioinformatic Approach to Predict the Regulatory Mechanisms: TF–miRNA–mRNA–lncRNA Network during Cluster Development in Grape

Shahla Sahraei - Nafiseh Mahdinezhad - Abbasali Emamjomeh - Kaveh Kavousi - Mahmood Solouki - Massimo Delledonne

Identification of Antigenic Proteins of Acinetobacter baumannii as Potential Novel Vaccine Candidates Through a Reverse Vaccinology Approach

Amirhossein Ghadiri - Abbas Doosti - Mostafa Shakhsi-Niaei

Exploring the Antibiotic Potential of Micromonospora

Niloufar Zamanpour - Najmeh Salehi - Javad Hamedi

Development of Novel Cellulose Crystal-Hyaluronic Acid Anti-Cancer Carriers for Targeting

Yeganeh Abbasian Bajgiran - Maryam Azimzadeh Irani

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

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

Diagnosis of Diabetic Retinopathy with Fuzzy Technique and Deep Learning

Samaneh Noroozi - Sajad Haghzad Klidbary

Enhancing the Clustering and Sorting Procedures in the MAGUS Method for Multiple Sequence Alignment

Masih Hajsaeedi - Mohsen Hooshmand

Elucidating Inflammatory Pathways in ‎‎Polycystic Ovary Syndrome: A ‎‎Transcriptomic Investigation of Granulosa ‎‎Cell Gene Expression

Mobina Afshari Kave - Farinaz Behfarjam - Maryam Shahhosseini - Mostafa Rafiepour ‎ - Zahra Safaei Nezhad

Comprehensive Computational Strategies for Multi-Target Drug Discovery in Inflammatory Bowel Disease Utilizing Bioactive Compounds

Pardis Mansouri - Pegah Mansouri - Sohrab Najafipour - Seyed Amin Kouhpayeh - Akbar Farjadfar - Esmaeil Behmard

بیشتر