Structural basis for low-affinity binding of non-R2 carboxylate substituted tricyclic quinoline analogs to CK2α
Protein kinase CK2 is a multifunctional serine/threonine kinase that is involved in a broad range of physiological events.The tricyclic quinoline compound CX-4945 is the first orally bioavailable CK2 inhibitor.CX-4945 analogs compound 13 with R3 carboxylate function were demonstrated to be 4050-fold less potent than compound 6m (R2=COOH) in vitro.Molecular docking (GOLD 4.0) and molecular dynamics simulations (AMBER 10) were employed to elucidate the structural mechanisms through which the R3 carboxylic acid substituent influence binding affinity.
CK2 Tricyclic quinoline analogs Molecular dynamics simulations
Zhang Na Zhou Yue
College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124
国内会议
苏州
英文
379-379
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）