Impact of reversible inhibitor binding to protein Arginine Deiminase Type 4 (PAD4): Molecular Dynamics Simulation and Mmpbsa Calculation

• Main Authors: Zainal Fithri, Helmi Husaini, Ibrahim, Zalikha, Ali, Ernie Zuraida
• Format: Proceeding Paper
• Language: English; English
• Published: 2022
• Subjects: QD Chemistry; RS403 Materia Medica-Pharmaceutical Chemistry
• Online Access: http://irep.iium.edu.my/107904/14/107904_Impact%20of%20reversible%20inhibitor%20binding%20to%20protein%20Arginine_abstract.pdf; http://irep.iium.edu.my/107904/15/107904_Impact%20of%20reversible%20inhibitor%20binding%20to%20protein%20Arginine_slides.pdf; http://irep.iium.edu.my/107904/

PAD4 catalyses the conversion of peptidylarginine into peptidylcitrulline. Overexpression of PAD4 and the peptidylcitrulline products have been reported in various diseases including rheumatoid arthritis and cancers. GSK199 is the first PAD4 selective reversible inhibitor discovered. The impact of G...