Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A 2A receptor antagonists
Predictive QSAR models for the search of new adenosine A receptor antagonists were developed by using OCHEM platform. The predictive ability of the regression models has coefficient of determination q = 0.65-0.71 with cross-validation and independent test set. The inhibition activities of novel fus...
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| Veröffentlicht in: | Chemical biology & drug design 2022-12, Vol.100 (6), p.1025-1032 |
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| creator | Muzychka, Liubov V Verves, Evgenii V Yaremchuk, Iryna O Zinchenko, Anna M Shishkina, Svitlana V Semenyuta, Ivan V Hodyna, Diana M Metelytsia, Larysa O Kovalishyn, Vasyl Smolii, Oleg B |
| description | Predictive QSAR models for the search of new adenosine A
receptor antagonists were developed by using OCHEM platform. The predictive ability of the regression models has coefficient of determination q
= 0.65-0.71 with cross-validation and independent test set. The inhibition activities of novel fused 7-deazaxanthine compounds were predicted by the developed QSAR models. A preparative method for the synthesis of pyrimido[5',4':4,5]pyrrolo[1,2-a][1,4]diazepine derivatives was developed, and 11 new adenosine A
receptor antagonists were obtained. Preliminary investigations into the toxicology of fused 7-deazaxanthine compounds toward commonly used model organism to assess toxicity invertebrate cladoceran D. magna were also described. |
| doi_str_mv | 10.1111/cbdd.13975 |
| format | Article |
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| ispartof | Chemical biology & drug design, 2022-12, Vol.100 (6), p.1025-1032 |
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| recordid | cdi_crossref_primary_10_1111_cbdd_13975 |
| source | MEDLINE; Wiley Online Library Journals Frontfile Complete |
| subjects | Adenosine Adenosine A2 Receptor Antagonists - pharmacology Molecular Docking Simulation Quantitative Structure-Activity Relationship Receptor, Adenosine A2A |
| title | Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A 2A receptor antagonists |
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