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• W2468959534 abstract "UDP and UDP-glucose activate the P2Y14 receptor (P2Y14R) to modulate processes related to inflammation, diabetes, and asthma. A computational pipeline suggested alternatives to naphthalene of a previously reported P2Y14R antagonist (3, PPTN) using docking and molecular dynamics simulations on a hP2Y14R homology model based on P2Y12R structures. By reevaluating the binding of 3 to P2Y14R computationally, two alternatives, i.e., alkynyl and triazolyl derivatives, were identified. Improved synthesis of fluorescent antagonist 4 enabled affinity quantification (IC50s, nM) using flow cytometry of P2Y14R-expressing CHO cells. p-F3C-phenyl-triazole 65 (32) was more potent than a corresponding alkyne 11. Thus, additional triazolyl derivatives were prepared, as guided by docking simulations, with nonpolar aryl substituents favored. Although triazoles were less potent than 3 (6), simpler synthesis facilitated further structural optimization. Additionally, relative P2Y14R affinities agreed with predicted binding of alkynyl and triazole analogues. These triazoles, designed through a structure-based approach, can be assessed in disease models." @default.
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• W2468959534 date "2016-06-22" @default.
• W2468959534 modified "2023-09-27" @default.
• W2468959534 title "Structure-Based Design of 3-(4-Aryl-1<i>H</i>-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y₁₄ Receptor Antagonists" @default.
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• W2468959534 doi "https://doi.org/10.1021/acs.jmedchem.6b00044" @default.
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