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Cover Feature: Purinergic Signaling: Impact of GPCR Structures on Rational Drug Design (ChemMedChem 21/2020)
ChemMedChem ( IF 3.4 ) Pub Date : 2020-10-22 , DOI: 10.1002/cmdc.202000799
Veronica Salmaso 1 , Kenneth A. Jacobson 1
Affiliation  

The Cover Feature depicts the poses of two ligands at their GPCR binding sites in the framework of a capsule, highlighting the impact of GPCR structures in drug design. The poses of A3 adenosine receptor agonist MRS5698 and P2Y14 receptor antagonist PPTN at their respective receptor binding sites are shown in the left and right side of the capsule, respectively. These complexes were obtained by homology modeling of the receptors, followed by molecular docking and molecular dynamics, and have facilitated further derivatization. Recent applications of structure‐based drug design to three purinergic GPCRs are featured: P2Y1R, P2Y14R, and A3AR. Cover design by Veronica Salmaso. More information can be found in the Review by Veronica Salmaso and Kenneth A. Jacobson.
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中文翻译:

封面人物:嘌呤能信号传递:GPCR结构对合理药物设计的影响(ChemMedChem 21/2020)

封面特征描绘了胶囊框架中两个配体在其GPCR结合位点的姿势,突出了GPCR结构在药物设计中的影响。胶囊的左侧和右侧分别显示了A 3腺苷受体激动剂MRS5698和P2Y 14受体拮抗剂PPTN的姿势。这些复合物是通过对受体进行同源性建模,随后进行分子对接和分子动力学来获得的,并有助于进一步衍生化。基于结构的药物设计在三种嘌呤能GPCR中的最新应用:P2Y 1 R,P2Y 14 R和A 3AR。封面设计由Veronica Salmaso设计。可以在Veronica Salmaso和Kenneth A. Jacobson的评论中找到更多信息。
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更新日期:2020-11-06
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