Structural basis for low-affinity binding of non-R2 carboxylate substituted tricyclic quinoline anal

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：tourer

【摘要】

：

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

【作者】

：

Zhang Na Zhou Yue

【机构】

：

College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124

【出处】

：

第七届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2014年3期

【关键词】

：

CK2 Tricyclic quinoline analogs Molecular dynamics simulations

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　　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.

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Structural basis for low-affinity binding of non-R2 carboxylate substituted tricyclic quinoline anal

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