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Title of Journal: Sci China Chem

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Abbravation: Science China Chemistry

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SP Science China Press

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DOI

10.1007/s11576-010-0238-y

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1869-1870

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Comparative pharmacophore modeling of human adenos

Authors: ZheJun Xu FeiXiong Cheng Jie Li YaDi Zhou Ni Su WeiHua Li GuiXia Liu Yun Tang
Publish Date: 2012/05/29
Volume: 55, Issue: 11, Pages: 2407-2418
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Abstract

Adenosine receptors are promising therapeutic targets in drug discovery In this study threedimensional pharmacophore models of human adenosine receptor A1 and A3 antagonists were developed based on 26 and 23 diverse compounds respectively The best A1 pharmacophore model A1 Hopy1 consists of four features one hydrogen bond donor one hydrophobic point and two ring aromatics while the best A3 pharmacophore model A3 Hopy1 also has four features one hydrogen bond acceptor one hydrophobic point and two ring aromatics The correlation coefficients were 0840 for A1 test set with 146 diverse compounds and 0827 for A3 test set with 238 diverse compounds In the simulated virtual screening experiments high enrichment factors of 651 and 690 were obtained for A1 Hopy1 and A3 Hopy1 models respectively Moreover two models also showed high subtypeselectivity in the simulated virtual screening experiments These results could be helpful for the discovery of novel potent and selective A1 and A3 antagonists

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