Predicting the Binding Affinity of P38 Map Kinase Inhibitors using Free Energy Calculations

• Main Authors: Warabhorn Boonyarat, Patchreenart Saparpakorn, Supa Hannongbua
• Language: English
• Published: Science Faculty of Chiang Mai University 2019
• Subjects: P38 MAP kinase; Thermodynamic integration free energy; Molecular dynamics simulations; Drug Design; protein-inhibitor interactions
• Online Access: http://it.science.cmu.ac.th/ejournal/dl.php?journal_id=9785; http://cmuir.cmu.ac.th/jspui/handle/6653943832/66008
• Institution: Chiang Mai University

The major challenge of drug design efforts is focused on inhibitors of p38 MAP kinase (MAPK14) proteins to develop the drug resistance caused by spontaneous mutations in the kinase domain. Despite the central role in structure-based drug design of kinase in order to determine the position, orientati...