To Probe the Binding Interactions between Two FDA Approved Migraine Drugs (Ubrogepant and Rimegepant) and Calcitonin-Gene Related Peptide Receptor (CGRPR) Using Molecular Dynamics Simulations

• Published in: ACS chemical neuroscience Vol. 12; no. 14; pp. 2629 - 2642
• Main Authors: Leung, Lauren, Liao, Siyan, Wu, Chun
• Format: Journal Article
• Language: English
• Published: American Chemical Society 21.07.2021
• Subjects: CGRP/calcitonin gene receptor peptide; rimegepant; MM-GBSA; CLR/calcitonin-like receptor; molecular dynamics simulation; RAMP/receptor-activity modifying protein; Ubrogepant
• ISSN: 1948-7193; 1948-7193
• DOI: 10.1021/acschemneuro.1c00135

Recently, the FDA approved ubrogepant and rimegepant as oral drugs to treat migraines by targeting the calcitonin-gene related peptide receptor (CGRPR). Unfortunately, there is no high-resolution complex structure with these two drugs; thus the detailed interaction between drugs and the receptor rem...