Insights into binding modes of adenosine A2B antagonists with ligand-based and receptor-based methods
Ligand-based and receptor-based methods were used to investigate the binding modes of human adenosine A2B antagonists. At first, pharmacophore models were developed based on 140 diverse A2B antagonists from literature. Meanwhile, the structural model of A2B receptor was built up based on the crystal structure of human A2A receptor and validated by Induced Fit docking, Glide-XP and Glide-SP docking. Two models matched each other very well and some important implications were hence obtained. The residues of Phe173 and Glu174 in the second extracellular loop and Asn254 were crucial to the antagonists binding to form it-it stacking and hydrogen-bonding interactions. These findings would be very helpful for the discovery of novel and potent A2B antagonists.
Feixiong Cheng Zhejun Xu Guixia Liu Yun Tang
School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China
国际会议
武汉
英文
512-524
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）