Formula: C5H2Cl2N4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Subtle Chemical Changes Cross the Boundary between Agonist and Antagonist: New A3 Adenosine Receptor Homology Models and Structural Network Analysis Can Predict This Boundary. Author is Lee, Yoonji; Hou, Xiyan; Lee, Jin Hee; Nayak, Akshata; Alexander, Varughese; Sharma, Pankaz K.; Chang, Hyerim; Phan, Khai; Gao, Zhan-Guo; Jacobson, Kenneth A.; Choi, Sun; Jeong, Lak Shin.
Distinguishing compounds′ agonistic or antagonistic behavior would be of great utility for the rational discovery of selective modulators. We synthesized truncated nucleoside derivatives and discovered 6c (I)(Ki = 2.40 nM) as a potent human A3 adenosine receptor (hA3AR) agonist, and subtle chem. modification induced a shift from antagonist to agonist. We elucidated this shift by developing new hA3AR homol. models that consider the pharmacol. profiles of the ligands. Taken together with mol. dynamics (MD) simulation and three-dimensional (3D) structural network anal. of the receptor-ligand complex, the results indicated that the hydrogen bonding with Thr943.36 and His2727.43 could make a stable interaction between the 3′-amino group with TM3 and TM7, and the corresponding induced-fit effects may play important roles in rendering the agonistic effect. Our results provide a more precise understanding of the compounds′ actions at the at. level and a rationale for the design of new drugs with specific pharmacol. profiles.
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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem