Work

Synthesis, QSAR modeling, and molecular docking of novel fused 7‐deazaxanthine derivatives as adenosine A 2A receptor antagonists

Year: 2021

Type: article

Abstract: Predictive QSAR models for the search of new adenosine A 2A receptor antagonists were developed by using OCHEM platform. The predictive ability of the regression models has coefficient of determination q 2 = 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 2A 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.

Source: Chemical Biology & Drug Design

DOI: 10.1111/cbdd.13975